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

C17H19F3N4O2 — CID 3571956

IUPACN-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCC(=O)NCc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O2/c1-24-11-13(15(23-24)17(18,19)20)16(26)21-9-5-8-14(25)22-10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,21,26)(H,22,25)
InChIKeyMVDVLWVPIWYDMR-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.27
Rot. Bonds7

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

N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 3571956) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID3571956
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC NameN-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCC(=O)NCc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O2/c1-24-11-13(15(23-24)17(18,19)20)16(26)21-9-5-8-14(25)22-10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,21,26)(H,22,25)
InChIKeyMVDVLWVPIWYDMR-UHFFFAOYSA-N
XLogP2.27
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fluxapyroxad
CID 16095400
Sedaxane
CID 11688533
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N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1502164
N-(2,4-difluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2811411
N-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 1490704
5-methyl-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 850329
5-methyl-N-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 850355
N-(3,5-difluorophenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850668
N-(3-ethylphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850903
N-(2-ethylphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850907
1-methyl-N'-(4-methylbenzoyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 1488097

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 3571956) is N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCCCC(=O)NCc2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MVDVLWVPIWYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-24-11-13(15(23-24)17(18,19)20)16(26)21-9-5-8-14(25)22-10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,21,26)(H,22,25).
What are the key properties of N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 368.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-4-oxobutyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 3571956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).