N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine

C19H32F4N6O — CID 174496012

IUPACN-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine
SMILESCCCCc1ccccc1NC(=O)c1c(C(F)(F)F)nn(C)c1F.CN.CN.CN
InChIInChI=1S/C16H17F4N3O.3CH5N/c1-3-4-7-10-8-5-6-9-11(10)21-15(24)12-13(16(18,19)20)22-23(2)14(12)17;3*1-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,24);3*2H2,1H3
InChIKeyKGKUQIBWDBFYSD-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.90
Rot. Bonds5

About N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine

N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine (PubChem CID 174496012) has the molecular formula C19H32F4N6O and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine.

Molecular Properties

Compound NameN-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine
PubChem CID174496012
Molecular FormulaC19H32F4N6O
Molecular Weight436.50 g/mol
Exact Mass436.26
IUPAC NameN-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine
SMILESCCCCc1ccccc1NC(=O)c1c(C(F)(F)F)nn(C)c1F.CN.CN.CN
InChIInChI=1S/C16H17F4N3O.3CH5N/c1-3-4-7-10-8-5-6-9-11(10)21-15(24)12-13(16(18,19)20)22-23(2)14(12)17;3*1-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,24);3*2H2,1H3
InChIKeyKGKUQIBWDBFYSD-UHFFFAOYSA-N
XLogP2.90
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 58792449
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542848
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
3-amino-N-(2-ethylphenyl)-1-methylpyrazole-5-carboxamide
CID 122171276
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
2-hydroxy-N-(2-pentylphenyl)benzamide
CID 90027377
5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87474784
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
(2-heptadecylphenyl)carbamic acid
CID 71374202
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
1-N,2-N,3-N,4-N-tetrakis(2-butylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992243
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894

Frequently Asked Questions

What is the IUPAC name of N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine?
The IUPAC name of N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine (CID 174496012) is N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine.
What is the SMILES notation for N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine?
The canonical SMILES for N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine is CCCCc1ccccc1NC(=O)c1c(C(F)(F)F)nn(C)c1F.CN.CN.CN.
What is the InChIKey of N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine?
The InChIKey is KGKUQIBWDBFYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O.3CH5N/c1-3-4-7-10-8-5-6-9-11(10)21-15(24)12-13(16(18,19)20)22-23(2)14(12)17;3*1-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,24);3*2H2,1H3.
What are the key properties of N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine?
N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine has a molecular weight of 436.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine is sourced from PubChem (CID 174496012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).