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

C14H10ClFN4O2S — CID 168581271

IUPAC1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(F)cc2NCc2cnc(Cl)s2)n1
InChIInChI=1S/C14H10ClFN4O2S/c15-14-18-7-9(23-14)6-17-11-5-8(16)1-2-12(11)20-4-3-10(19-20)13(21)22/h1-5,7,17H,6H2,(H,21,22)
InChIKeyLARGRYOXFOIXLW-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.43
Rot. Bonds5

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

1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid (PubChem CID 168581271) has the molecular formula C14H10ClFN4O2S and a molecular weight of 352.78 g/mol. Its IUPAC name is 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid
PubChem CID168581271
Molecular FormulaC14H10ClFN4O2S
Molecular Weight352.78 g/mol
Exact Mass352.02
IUPAC Name1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc(F)cc2NCc2cnc(Cl)s2)n1
InChIInChI=1S/C14H10ClFN4O2S/c15-14-18-7-9(23-14)6-17-11-5-8(16)1-2-12(11)20-4-3-10(19-20)13(21)22/h1-5,7,17H,6H2,(H,21,22)
InChIKeyLARGRYOXFOIXLW-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-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 168581494
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-pyrazol-1-ylaniline
CID 168584069
2-(4-bromopyrazol-1-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168582740
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenol
CID 168580346
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
N-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]methanesulfonamide
CID 168579813
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]aniline
CID 168583285

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid (CID 168581271) is 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ccc(F)cc2NCc2cnc(Cl)s2)n1.
What is the InChIKey of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid?
The InChIKey is LARGRYOXFOIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2S/c15-14-18-7-9(23-14)6-17-11-5-8(16)1-2-12(11)20-4-3-10(19-20)13(21)22/h1-5,7,17H,6H2,(H,21,22).
What are the key properties of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid?
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-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-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 168581271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).