(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid

C23H23ClN2O3 — CID 134587020

IUPAC(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
SMILESCOc1cccc(-c2cc(/C=C/C(C)(C)C(=O)O)nn2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H23ClN2O3/c1-23(2,22(27)28)12-11-18-14-21(16-8-6-9-19(13-16)29-3)26(25-18)15-17-7-4-5-10-20(17)24/h4-14H,15H2,1-3H3,(H,27,28)/b12-11+
InChIKeyKBBKSCWNTBRVIG-VAWYXSNFSA-N
MW410.90 g/mol
LogP5.38
Rot. Bonds7

About (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid

(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid (PubChem CID 134587020) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
PubChem CID134587020
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
SMILESCOc1cccc(-c2cc(/C=C/C(C)(C)C(=O)O)nn2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H23ClN2O3/c1-23(2,22(27)28)12-11-18-14-21(16-8-6-9-19(13-16)29-3)26(25-18)15-17-7-4-5-10-20(17)24/h4-14H,15H2,1-3H3,(H,27,28)/b12-11+
InChIKeyKBBKSCWNTBRVIG-VAWYXSNFSA-N
XLogP5.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
CID 134587099
[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
CID 134587065
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136746
methyl 1-[(2-cyclopropyloxyphenyl)methyl]-5-(3-methoxyphenyl)pyrazole-3-carboxylate
CID 134587090
N-[(2-chlorophenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885281
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509760
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 155476152
1-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38157251
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 879766
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid?
The IUPAC name of (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid (CID 134587020) is (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid.
What is the SMILES notation for (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid?
The canonical SMILES for (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid is COc1cccc(-c2cc(/C=C/C(C)(C)C(=O)O)nn2Cc2ccccc2Cl)c1.
What is the InChIKey of (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid?
The InChIKey is KBBKSCWNTBRVIG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-23(2,22(27)28)12-11-18-14-21(16-8-6-9-19(13-16)29-3)26(25-18)15-17-7-4-5-10-20(17)24/h4-14H,15H2,1-3H3,(H,27,28)/b12-11+.
What are the key properties of (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid?
(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid has a molecular weight of 410.90 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid is sourced from PubChem (CID 134587020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).