3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid

C21H21ClN2O4 — CID 124955370

IUPAC3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
SMILESCC[C@@H](O)Cn1nc(-c2cc(C(=O)O)ccc2OC)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c1-3-16(25)12-24-19(13-4-7-15(22)8-5-13)11-18(23-24)17-10-14(21(26)27)6-9-20(17)28-2/h4-11,16,25H,3,12H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyFJHGJCRBVZPTMN-MRXNPFEDSA-N
MW400.86 g/mol
LogP4.35
Rot. Bonds7

About 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid

3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid (PubChem CID 124955370) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
PubChem CID124955370
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
SMILESCC[C@@H](O)Cn1nc(-c2cc(C(=O)O)ccc2OC)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4/c1-3-16(25)12-24-19(13-4-7-15(22)8-5-13)11-18(23-24)17-10-14(21(26)27)6-9-20(17)28-2/h4-11,16,25H,3,12H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyFJHGJCRBVZPTMN-MRXNPFEDSA-N
XLogP4.35
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124959672
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
CID 110076714
2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110161502
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160785
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 124988631
4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
CID 110076723
4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid (CID 124955370) is 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid is CC[C@@H](O)Cn1nc(-c2cc(C(=O)O)ccc2OC)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid?
The InChIKey is FJHGJCRBVZPTMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-16(25)12-24-19(13-4-7-15(22)8-5-13)11-18(23-24)17-10-14(21(26)27)6-9-20(17)28-2/h4-11,16,25H,3,12H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid?
3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid has a molecular weight of 400.86 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid is sourced from PubChem (CID 124955370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).