3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

C19H16ClF2N5O2 — CID 58810240

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cn1
InChIInChI=1S/C19H16ClF2N5O2/c1-9-3-10(2)23-7-11(9)8-24-19(29)16-6-17(27-26-16)25-18(28)12-4-14(21)15(22)5-13(12)20/h3-7H,8H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyFPRIDBQLOIIJSF-UHFFFAOYSA-N
MW419.82 g/mol
LogP3.54
Rot. Bonds5

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 58810240) has the molecular formula C19H16ClF2N5O2 and a molecular weight of 419.82 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID58810240
Molecular FormulaC19H16ClF2N5O2
Molecular Weight419.82 g/mol
Exact Mass419.10
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cn1
InChIInChI=1S/C19H16ClF2N5O2/c1-9-3-10(2)23-7-11(9)8-24-19(29)16-6-17(27-26-16)25-18(28)12-4-14(21)15(22)5-13(12)20/h3-7H,8H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyFPRIDBQLOIIJSF-UHFFFAOYSA-N
XLogP3.54
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.54
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

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-[(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-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 15947474
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
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
CID 87764208
CID 87764208
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
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
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-(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-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide (CID 58810240) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cn1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is FPRIDBQLOIIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N5O2/c1-9-3-10(2)23-7-11(9)8-24-19(29)16-6-17(27-26-16)25-18(28)12-4-14(21)15(22)5-13(12)20/h3-7H,8H2,1-2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 419.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58810240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).