1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C15H14F3N5O — CID 146536076

IUPAC1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNCNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C#N)c1
InChIInChI=1S/C15H14F3N5O/c1-2-20-9-21-14(24)12-7-13(15(16,17)18)22-23(12)11-5-3-4-10(6-11)8-19/h3-7,20H,2,9H2,1H3,(H,21,24)
InChIKeyMLTMASCYLVBHEC-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.06
Rot. Bonds5

About 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 146536076) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID146536076
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNCNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C#N)c1
InChIInChI=1S/C15H14F3N5O/c1-2-20-9-21-14(24)12-7-13(15(16,17)18)22-23(12)11-5-3-4-10(6-11)8-19/h3-7,20H,2,9H2,1H3,(H,21,24)
InChIKeyMLTMASCYLVBHEC-UHFFFAOYSA-N
XLogP2.06
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-N-[(E,2R)-1-(ethylamino)-5-fluoropent-4-en-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536469
1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356240
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-phenylpropyl)-1-methylcyclohexa-2,4-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162618252
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864
3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 126688167
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
N-[3-[[4-(2-amino-2-methylpropoxy)phenyl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146207196
N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356087
1-(3-cyanophenyl)-N-[4-phenyl-3-(prop-2-enylsulfonylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 174409178
1-(3-cyanophenyl)-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665705

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 146536076) is 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCNCNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MLTMASCYLVBHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c1-2-20-9-21-14(24)12-7-13(15(16,17)18)22-23(12)11-5-3-4-10(6-11)8-19/h3-7,20H,2,9H2,1H3,(H,21,24).
What are the key properties of 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 337.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 146536076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).