4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C19H15F3N4 — CID 133449053

IUPAC4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCn1cc(CNc2ccc(C#N)cc2C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C19H15F3N4/c1-26-12-15(18(25-26)14-5-3-2-4-6-14)11-24-17-8-7-13(10-23)9-16(17)19(20,21)22/h2-9,12,24H,11H2,1H3
InChIKeyWMNNRKWVPSMQHV-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.59
Rot. Bonds4

About 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133449053) has the molecular formula C19H15F3N4 and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID133449053
Molecular FormulaC19H15F3N4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCn1cc(CNc2ccc(C#N)cc2C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C19H15F3N4/c1-26-12-15(18(25-26)14-5-3-2-4-6-14)11-24-17-8-7-13(10-23)9-16(17)19(20,21)22/h2-9,12,24H,11H2,1H3
InChIKeyWMNNRKWVPSMQHV-UHFFFAOYSA-N
XLogP4.59
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 133449167
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 79485147

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 133449053) is 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile is Cn1cc(CNc2ccc(C#N)cc2C(F)(F)F)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is WMNNRKWVPSMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4/c1-26-12-15(18(25-26)14-5-3-2-4-6-14)11-24-17-8-7-13(10-23)9-16(17)19(20,21)22/h2-9,12,24H,11H2,1H3.
What are the key properties of 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 356.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133449053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).