1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid

C14H10ClFN4O2S — CID 168581494

IUPAC1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(NCc3cnc(Cl)s3)cc2F)n1
InChIInChI=1S/C14H10ClFN4O2S/c15-14-18-7-9(23-14)6-17-8-1-2-12(10(16)5-8)20-4-3-11(19-20)13(21)22/h1-5,7,17H,6H2,(H,21,22)
InChIKeyUNQQJWBNJJPZOC-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid

1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid (PubChem CID 168581494) has the molecular formula C14H10ClFN4O2S and a molecular weight of 352.78 g/mol. Its IUPAC name is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid
PubChem CID168581494
Molecular FormulaC14H10ClFN4O2S
Molecular Weight352.78 g/mol
Exact Mass352.02
IUPAC Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(NCc3cnc(Cl)s3)cc2F)n1
InChIInChI=1S/C14H10ClFN4O2S/c15-14-18-7-9(23-14)6-17-8-1-2-12(10(16)5-8)20-4-3-11(19-20)13(21)22/h1-5,7,17H,6H2,(H,21,22)
InChIKeyUNQQJWBNJJPZOC-UHFFFAOYSA-N
XLogP3.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid
CID 168581271
1-[4-[(3-chloro-2-hydroxypropyl)amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168639938
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,6-difluorophenyl]piperidin-4-ol
CID 168580770
1-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 168580151
1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
CID 168583526
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate
CID 168583525
4-bromo-3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168580141
2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione
CID 168581821
1-(2,4,5-trichlorophenyl)pyrazole-3-carboxylic acid
CID 43363604

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid (CID 168581494) is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ccc(NCc3cnc(Cl)s3)cc2F)n1.
What is the InChIKey of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
The InChIKey is UNQQJWBNJJPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2S/c15-14-18-7-9(23-14)6-17-8-1-2-12(10(16)5-8)20-4-3-11(19-20)13(21)22/h1-5,7,17H,6H2,(H,21,22).
What are the key properties of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid?
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid has a molecular weight of 352.78 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 168581494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).