3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

C17H14ClF2N5O2S — CID 58810350

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c(C)s1
InChIInChI=1S/C17H14ClF2N5O2S/c1-7-14(22-8(2)28-7)6-21-17(27)13-5-15(25-24-13)23-16(26)9-3-11(19)12(20)4-10(9)18/h3-5H,6H2,1-2H3,(H,21,27)(H2,23,24,25,26)
InChIKeyFNUPFTFDAOOLMP-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.60
Rot. Bonds5

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 58810350) has the molecular formula C17H14ClF2N5O2S and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID58810350
Molecular FormulaC17H14ClF2N5O2S
Molecular Weight425.85 g/mol
Exact Mass425.05
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c(C)s1
InChIInChI=1S/C17H14ClF2N5O2S/c1-7-14(22-8(2)28-7)6-21-17(27)13-5-15(25-24-13)23-16(26)9-3-11(19)12(20)4-10(9)18/h3-5H,6H2,1-2H3,(H,21,27)(H2,23,24,25,26)
InChIKeyFNUPFTFDAOOLMP-UHFFFAOYSA-N
XLogP3.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 15947474
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810240
N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 15948358
N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride
CID 24952828
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24952835
2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid
CID 24952482
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810334
2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
CID 143337595
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24953181
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 90877124
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
CID 69278555

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (CID 58810350) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is Cc1nc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c(C)s1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is FNUPFTFDAOOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O2S/c1-7-14(22-8(2)28-7)6-21-17(27)13-5-15(25-24-13)23-16(26)9-3-11(19)12(20)4-10(9)18/h3-5H,6H2,1-2H3,(H,21,27)(H2,23,24,25,26).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58810350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).