1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid

C11H9ClN2O2 — CID 134587124

IUPAC1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid
SMILESCc1c(-c2ccccc2)c(C(=O)O)nn1Cl
InChIInChI=1S/C11H9ClN2O2/c1-7-9(8-5-3-2-4-6-8)10(11(15)16)13-14(7)12/h2-6H,1H3,(H,15,16)
InChIKeyYYXMPKQOPXZANX-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.56
Rot. Bonds2

About 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid

1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid (PubChem CID 134587124) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid
PubChem CID134587124
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid
SMILESCc1c(-c2ccccc2)c(C(=O)O)nn1Cl
InChIInChI=1S/C11H9ClN2O2/c1-7-9(8-5-3-2-4-6-8)10(11(15)16)13-14(7)12/h2-6H,1H3,(H,15,16)
InChIKeyYYXMPKQOPXZANX-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid (CID 134587124) is 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid is Cc1c(-c2ccccc2)c(C(=O)O)nn1Cl.
What is the InChIKey of 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid?
The InChIKey is YYXMPKQOPXZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7-9(8-5-3-2-4-6-8)10(11(15)16)13-14(7)12/h2-6H,1H3,(H,15,16).
What are the key properties of 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid?
1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 134587124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).