2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide

C21H20ClF2N5O — CID 143337595

IUPAC2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
SMILESC=C(NCc1cnc(C)cc1CC)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C21H20ClF2N5O/c1-4-13-5-11(2)25-9-14(13)10-26-12(3)19-8-20(29-28-19)27-21(30)15-6-17(23)18(24)7-16(15)22/h5-9,26H,3-4,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyUXKHUYMHZWVUQG-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.62
Rot. Bonds7

About 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide

2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide (PubChem CID 143337595) has the molecular formula C21H20ClF2N5O and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
PubChem CID143337595
Molecular FormulaC21H20ClF2N5O
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
SMILESC=C(NCc1cnc(C)cc1CC)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C21H20ClF2N5O/c1-4-13-5-11(2)25-9-14(13)10-26-12(3)19-8-20(29-28-19)27-21(30)15-6-17(23)18(24)7-16(15)22/h5-9,26H,3-4,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyUXKHUYMHZWVUQG-UHFFFAOYSA-N
XLogP4.62
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
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-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810334
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
CID 69278555
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 75501249
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide
CID 15948822
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
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-1H-pyrazole-5-carboxamide
CID 15948590
4-chloro-6-methyl-N-(5-propyl-1H-pyrazol-3-yl)pyridine-3-carboxamide
CID 103803878
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide (CID 143337595) is 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide is C=C(NCc1cnc(C)cc1CC)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide?
The InChIKey is UXKHUYMHZWVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O/c1-4-13-5-11(2)25-9-14(13)10-26-12(3)19-8-20(29-28-19)27-21(30)15-6-17(23)18(24)7-16(15)22/h5-9,26H,3-4,10H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide?
2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide has a molecular weight of 431.87 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide is sourced from PubChem (CID 143337595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).