3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid

C14H14ClN3O2 — CID 115111364

IUPAC3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)cccc2N2CCCC2)n[nH]1
InChIInChI=1S/C14H14ClN3O2/c15-9-4-3-5-12(18-6-1-2-7-18)13(9)10-8-11(14(19)20)17-16-10/h3-5,8H,1-2,6-7H2,(H,16,17)(H,19,20)
InChIKeyGZMYNRAPWYZMEW-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.03
Rot. Bonds3

About 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid

3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 115111364) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID115111364
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)cccc2N2CCCC2)n[nH]1
InChIInChI=1S/C14H14ClN3O2/c15-9-4-3-5-12(18-6-1-2-7-18)13(9)10-8-11(14(19)20)17-16-10/h3-5,8H,1-2,6-7H2,(H,16,17)(H,19,20)
InChIKeyGZMYNRAPWYZMEW-UHFFFAOYSA-N
XLogP3.03
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117439962
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1-methylpyrazol-5-amine
CID 115111996
3-(3-chloro-4-morpholin-4-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117492632
3-(2-morpholin-4-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117435513
3-(7-chloro-1-methylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 115108158
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid (CID 115111364) is 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(Cl)cccc2N2CCCC2)n[nH]1.
What is the InChIKey of 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is GZMYNRAPWYZMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-9-4-3-5-12(18-6-1-2-7-18)13(9)10-8-11(14(19)20)17-16-10/h3-5,8H,1-2,6-7H2,(H,16,17)(H,19,20).
What are the key properties of 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 115111364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).