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Chemical ID: 4245386
Chemical ID:
4245386
Name [?]:
5-(4-isopropylphenyl)-2H-pyrazole-3-carboxylic acid
SMILES [?]:
CC(C)c1ccc(cc1)c2cc([nH]n2)C(=O)O
InChi [?]:
InChI=1/C13H14N2O2/c1-8(2)9-3-5-10(6-4-9)11-7-12(13(16)17)15-14-11/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,11,2,4,7,10,12,15,14,13,16,17/E:(1,2)(3,4)(5,6)(16,17)/rA:17nCCCCCCCCCCCCNNCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.47084 |
Area: | 425.338 |
Solvation: | -2.1626 |
Coulombic: | -39.2078 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 230.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.68 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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