N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride

C19H19Cl3F2N6O4 — CID 24952828

About N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride

N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride (PubChem CID 24952828) has the molecular formula C19H19Cl3F2N6O4 and a molecular weight of 539.75 g/mol. Its IUPAC name is N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride
• PubChem CID: 24952828
• Molecular Formula: C19H19Cl3F2N6O4
• Molecular Weight: 539.75 g/mol
• Exact Mass: 538.05
• IUPAC Name: N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride
• SMILES: CC(=O)NCc1nc(C)c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)o1.Cl.Cl
• InChI: InChI=1S/C19H17ClF2N6O4.2ClH/c1-8-15(32-17(25-8)7-23-9(2)29)6-24-19(31)14-5-16(28-27-14)26-18(30)10-3-12(21)13(22)4-11(10)20;;/h3-5H,6-7H2,1-2H3,(H,23,29)(H,24,31)(H2,26,27,28,30);2*1H
• InChIKey: NBLYJUORNYJPSY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 142.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride?

The IUPAC name of 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) is N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride.

What is the SMILES notation for N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride?

The canonical SMILES for N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride is CC(=O)NCc1nc(C)c(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)o1.Cl.Cl.

What is the InChIKey of N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride?

The InChIKey is NBLYJUORNYJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N6O4.2ClH/c1-8-15(32-17(25-8)7-23-9(2)29)6-24-19(31)14-5-16(28-27-14)26-18(30)10-3-12(21)13(22)4-11(10)20;;/h3-5H,6-7H2,1-2H3,(H,23,29)(H,24,31)(H2,26,27,28,30);2*1H.

What are the key properties of N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride?

N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride has a molecular weight of 539.75 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 24952828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).