2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid

C16H19ClN2O2 — CID 167846775

IUPAC2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid
SMILESCCCn1nc(C)c(-c2ccc(CC(=O)O)cc2Cl)c1C
InChIInChI=1S/C16H19ClN2O2/c1-4-7-19-11(3)16(10(2)18-19)13-6-5-12(8-14(13)17)9-15(20)21/h5-6,8H,4,7,9H2,1-3H3,(H,20,21)
InChIKeyLKYUCBOFJMQGGU-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.86
Rot. Bonds5

About 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid

2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid (PubChem CID 167846775) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid
PubChem CID167846775
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid
SMILESCCCn1nc(C)c(-c2ccc(CC(=O)O)cc2Cl)c1C
InChIInChI=1S/C16H19ClN2O2/c1-4-7-19-11(3)16(10(2)18-19)13-6-5-12(8-14(13)17)9-15(20)21/h5-6,8H,4,7,9H2,1-3H3,(H,20,21)
InChIKeyLKYUCBOFJMQGGU-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]-N-methylmethanamine
CID 66156509
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
CID 63804811
N-[[4-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-methylphenyl]methyl]ethanamine
CID 66481057
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
CID 114560393
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
5-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-methylpyridin-2-amine
CID 79048835
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-ethylaniline
CID 81289798
4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
CID 167793892
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761141
2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)-2-chlorophenyl]-3-chlorophenyl]acetic acid
CID 59627683
2-[3-chloro-4-[4-formyl-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 143141053

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid (CID 167846775) is 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid is CCCn1nc(C)c(-c2ccc(CC(=O)O)cc2Cl)c1C.
What is the InChIKey of 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid?
The InChIKey is LKYUCBOFJMQGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-4-7-19-11(3)16(10(2)18-19)13-6-5-12(8-14(13)17)9-15(20)21/h5-6,8H,4,7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid?
2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid has a molecular weight of 306.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3,5-dimethyl-1-propylpyrazol-4-yl)phenyl]acetic acid is sourced from PubChem (CID 167846775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).