1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid

C13H13ClFN3O3 — CID 168639938

IUPAC1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(NCC(O)CCl)cc2F)n1
InChIInChI=1S/C13H13ClFN3O3/c14-6-9(19)7-16-8-1-2-12(10(15)5-8)18-4-3-11(17-18)13(20)21/h1-5,9,16,19H,6-7H2,(H,20,21)
InChIKeyWCIPIPBJPGBFAF-UHFFFAOYSA-N
MW313.72 g/mol
LogP1.72
Rot. Bonds6

About 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid

1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid (PubChem CID 168639938) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
PubChem CID168639938
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Name1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(NCC(O)CCl)cc2F)n1
InChIInChI=1S/C13H13ClFN3O3/c14-6-9(19)7-16-8-1-2-12(10(15)5-8)18-4-3-11(17-18)13(20)21/h1-5,9,16,19H,6-7H2,(H,20,21)
InChIKeyWCIPIPBJPGBFAF-UHFFFAOYSA-N
XLogP1.72
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168581494
1-chloro-3-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]propan-2-ol
CID 168639986
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-(2-fluoro-4-isocyanatophenyl)pyrazole-3-carboxylic acid
CID 169355086
1-[2-fluoro-4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]pyrazole-3-carboxylic acid
CID 168562839
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
CID 168638319
1-[2-fluoro-4-(furan-2-yl)phenyl]pyrazole-3-carboxylic acid
CID 168527856
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid (CID 168639938) is 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ccc(NCC(O)CCl)cc2F)n1.
What is the InChIKey of 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The InChIKey is WCIPIPBJPGBFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c14-6-9(19)7-16-8-1-2-12(10(15)5-8)18-4-3-11(17-18)13(20)21/h1-5,9,16,19H,6-7H2,(H,20,21).
What are the key properties of 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid has a molecular weight of 313.72 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 168639938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).