1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid

C14H13ClN2O4 — CID 95993436

IUPAC1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid
SMILESCCCc1nn(-c2cccc(C(=O)O)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C14H13ClN2O4/c1-2-4-10-11(14(20)21)12(15)17(16-10)9-6-3-5-8(7-9)13(18)19/h3,5-7H,2,4H2,1H3,(H,18,19)(H,20,21)
InChIKeyLPWWSRDZGSUFBK-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.87
Rot. Bonds5

About 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid

1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid (PubChem CID 95993436) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid
PubChem CID95993436
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid
SMILESCCCc1nn(-c2cccc(C(=O)O)c2)c(Cl)c1C(=O)O
InChIInChI=1S/C14H13ClN2O4/c1-2-4-10-11(14(20)21)12(15)17(16-10)9-6-3-5-8(7-9)13(18)19/h3,5-7H,2,4H2,1H3,(H,18,19)(H,20,21)
InChIKeyLPWWSRDZGSUFBK-UHFFFAOYSA-N
XLogP2.87
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid (CID 95993436) is 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid is CCCc1nn(-c2cccc(C(=O)O)c2)c(Cl)c1C(=O)O.
What is the InChIKey of 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid?
The InChIKey is LPWWSRDZGSUFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-2-4-10-11(14(20)21)12(15)17(16-10)9-6-3-5-8(7-9)13(18)19/h3,5-7H,2,4H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid?
1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxyphenyl)-5-chloro-3-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 95993436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).