1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H13Cl3F3N5O2 — CID 163641538

About 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163641538) has the molecular formula C18H13Cl3F3N5O2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 163641538
• Molecular Formula: C18H13Cl3F3N5O2
• Molecular Weight: 494.69 g/mol
• Exact Mass: 493.01
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CNC(O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C18H13Cl3F3N5O2/c1-25-16(30)9-5-8(19)6-11(21)14(9)27-17(31)12-7-13(18(22,23)24)28-29(12)15-10(20)3-2-4-26-15/h2-7,16,25,30H,1H3,(H,27,31)
• InChIKey: IERHVCMEZSBDKM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 163641538) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is IERHVCMEZSBDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3F3N5O2/c1-25-16(30)9-5-8(19)6-11(21)14(9)27-17(31)12-7-13(18(22,23)24)28-29(12)15-10(20)3-2-4-26-15/h2-7,16,25,30H,1H3,(H,27,31).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163641538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).