1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid

C15H16Cl2N2O2 — CID 3763664

IUPAC1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(CC(C)C)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H16Cl2N2O2/c1-8(2)6-12-14(15(20)21)9(3)19(18-12)13-7-10(16)4-5-11(13)17/h4-5,7-8H,6H2,1-3H3,(H,20,21)
InChIKeyCWNFAUSQTKKSRV-UHFFFAOYSA-N
MW327.21 g/mol
LogP4.38
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid

1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 3763664) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID3763664
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(CC(C)C)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H16Cl2N2O2/c1-8(2)6-12-14(15(20)21)9(3)19(18-12)13-7-10(16)4-5-11(13)17/h4-5,7-8H,6H2,1-3H3,(H,20,21)
InChIKeyCWNFAUSQTKKSRV-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid
CID 3344991
1-(2,5-dichlorophenyl)-3-hex-3-enyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3690605
1-(2,5-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652650
[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 83283720
1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
CID 134086144
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39365306
1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3405969

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 3763664) is 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(CC(C)C)nn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is CWNFAUSQTKKSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-8(2)6-12-14(15(20)21)9(3)19(18-12)13-7-10(16)4-5-11(13)17/h4-5,7-8H,6H2,1-3H3,(H,20,21).
What are the key properties of 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid?
1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 327.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3763664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).