N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide

C₁₇H₁₅ClF₆N₄O₂ — CID 130372110

About N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 130372110) has the molecular formula C₁₇H₁₅ClF₆N₄O₂ and a molecular weight of 456.77 g/mol. Its IUPAC name is N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 130372110
• Molecular Formula: C₁₇H₁₅ClF₆N₄O₂
• Molecular Weight: 456.77 g/mol
• Exact Mass: 456.08
• IUPAC Name: N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(O)NC2CC2)c1
• InChI: InChI=1S/C17H15ClF6N4O2/c1-28-12(11(16(19,20)21)13(27-28)17(22,23)24)15(30)26-8-4-5-10(18)9(6-8)14(29)25-7-2-3-7/h4-7,14,25,29H,2-3H2,1H3,(H,26,30)
• InChIKey: VJWWRZWRMRHEAG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.77
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide (CID 130372110) is N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)Nc1ccc(Cl)c(C(O)NC2CC2)c1.

What is the InChIKey of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is VJWWRZWRMRHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF6N4O2/c1-28-12(11(16(19,20)21)13(27-28)17(22,23)24)15(30)26-8-4-5-10(18)9(6-8)14(29)25-7-2-3-7/h4-7,14,25,29H,2-3H2,1H3,(H,26,30).

What are the key properties of N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide?

N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 456.77 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[(cyclopropylamino)-hydroxymethyl]phenyl]-1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 130372110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130372110 — identifiers, structure, computed properties (public domain)

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