3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide

C19H15ClF2N6O3 — CID 91049107

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C19H15ClF2N6O3/c1-28(10-4-2-9(3-5-10)17(23)27-31)19(30)15-8-16(26-25-15)24-18(29)11-6-13(21)14(22)7-12(11)20/h2-8,31H,1H3,(H2,23,27)(H2,24,25,26,29)
InChIKeyZGFHCWLBJRBDQY-UHFFFAOYSA-N
MW448.82 g/mol
LogP2.96
Rot. Bonds5

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 91049107) has the molecular formula C19H15ClF2N6O3 and a molecular weight of 448.82 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID91049107
Molecular FormulaC19H15ClF2N6O3
Molecular Weight448.82 g/mol
Exact Mass448.09
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C19H15ClF2N6O3/c1-28(10-4-2-9(3-5-10)17(23)27-31)19(30)15-8-16(26-25-15)24-18(29)11-6-13(21)14(22)7-12(11)20/h2-8,31H,1H3,(H2,23,27)(H2,24,25,26,29)
InChIKeyZGFHCWLBJRBDQY-UHFFFAOYSA-N
XLogP2.96
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.82
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[(4,5-difluoro-2-methylbenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoic acid
CID 58810419
1-cyclohexyloxycarbonyloxyethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810428
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
CID 69278555
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-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide
CID 15948822
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-cyclohexyl-1H-pyrazole-5-carboxamide
CID 15948590
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
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-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
CID 143337595

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 91049107) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide is CN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is ZGFHCWLBJRBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O3/c1-28(10-4-2-9(3-5-10)17(23)27-31)19(30)15-8-16(26-25-15)24-18(29)11-6-13(21)14(22)7-12(11)20/h2-8,31H,1H3,(H2,23,27)(H2,24,25,26,29).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 448.82 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 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-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91049107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).