N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H21F3N4O3 — CID 2766105

IUPACN-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O3/c1-25-11-14(16(24-25)18(19,20)21)17(27)22-9-3-4-15(26)23-10-12-5-7-13(28-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyMPNZMCLDBUAYCR-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.27
Rot. Bonds8

About N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 2766105) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID2766105
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC NameN-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O3/c1-25-11-14(16(24-25)18(19,20)21)17(27)22-9-3-4-15(26)23-10-12-5-7-13(28-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyMPNZMCLDBUAYCR-UHFFFAOYSA-N
XLogP2.27
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 2766105) is N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(CNC(=O)CCCNC(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MPNZMCLDBUAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-25-11-14(16(24-25)18(19,20)21)17(27)22-9-3-4-15(26)23-10-12-5-7-13(28-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2766105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).