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

C20H14ClF2N7O2 — CID 58810356

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(-n2cccn2)nc1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C20H14ClF2N7O2/c21-13-7-15(23)14(22)6-12(13)19(31)27-17-8-16(28-29-17)20(32)25-10-11-2-3-18(24-9-11)30-5-1-4-26-30/h1-9H,10H2,(H,25,32)(H2,27,28,29,31)
InChIKeyTXAFNQRMDWWDRH-UHFFFAOYSA-N
MW457.83 g/mol
LogP3.10
Rot. Bonds6

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 58810356) has the molecular formula C20H14ClF2N7O2 and a molecular weight of 457.83 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID58810356
Molecular FormulaC20H14ClF2N7O2
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(-n2cccn2)nc1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C20H14ClF2N7O2/c21-13-7-15(23)14(22)6-12(13)19(31)27-17-8-16(28-29-17)20(32)25-10-11-2-3-18(24-9-11)30-5-1-4-26-30/h1-9H,10H2,(H,25,32)(H2,27,28,29,31)
InChIKeyTXAFNQRMDWWDRH-UHFFFAOYSA-N
XLogP3.10
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 15947256
3-(3-chlorophenyl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 47027158
N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 15948358
CID 87764208
CID 87764208
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
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
2,5-dichloro-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 51112319
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-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810240
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
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 15947474

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide (CID 58810356) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1ccc(-n2cccn2)nc1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is TXAFNQRMDWWDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N7O2/c21-13-7-15(23)14(22)6-12(13)19(31)27-17-8-16(28-29-17)20(32)25-10-11-2-3-18(24-9-11)30-5-1-4-26-30/h1-9H,10H2,(H,25,32)(H2,27,28,29,31).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 457.83 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58810356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).