3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

C18H14ClF2N5O3 — CID 58810334

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ncccc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H14ClF2N5O3/c1-29-18-9(3-2-4-22-18)8-23-17(28)14-7-15(26-25-14)24-16(27)10-5-12(20)13(21)6-11(10)19/h2-7H,8H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyDXFJRAMIGYWQAM-UHFFFAOYSA-N
MW421.79 g/mol
LogP2.93
Rot. Bonds6

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 58810334) has the molecular formula C18H14ClF2N5O3 and a molecular weight of 421.79 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID58810334
Molecular FormulaC18H14ClF2N5O3
Molecular Weight421.79 g/mol
Exact Mass421.08
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ncccc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H14ClF2N5O3/c1-29-18-9(3-2-4-22-18)8-23-17(28)14-7-15(26-25-14)24-16(27)10-5-12(20)13(21)6-11(10)19/h2-7H,8H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyDXFJRAMIGYWQAM-UHFFFAOYSA-N
XLogP2.93
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 52.93
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-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810240
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 15948358
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810356
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-[1-(dimethylamino)ethylideneamino]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 58810283
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
2-chloro-5-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 103891873
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-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 135991125
3-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 47036298
2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
CID 143337595
2-(2,5-dichlorophenoxy)-5-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 91350937

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide (CID 58810334) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide is COc1ncccc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is DXFJRAMIGYWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5O3/c1-29-18-9(3-2-4-22-18)8-23-17(28)14-7-15(26-25-14)24-16(27)10-5-12(20)13(21)6-11(10)19/h2-7H,8H2,1H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 421.79 g/mol, XLogP of 2.93, 6 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-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58810334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).