4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

C14H13F3N4 — CID 65484543

IUPAC4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1cnn(C)c1
InChIInChI=1S/C14H13F3N4/c1-9(11-7-19-21(2)8-11)20-12-4-3-10(6-18)13(5-12)14(15,16)17/h3-5,7-9,20H,1-2H3
InChIKeyTUSTVJHFOIZSKI-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.48
Rot. Bonds3

About 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 65484543) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID65484543
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1cnn(C)c1
InChIInChI=1S/C14H13F3N4/c1-9(11-7-19-21(2)8-11)20-12-4-3-10(6-18)13(5-12)14(15,16)17/h3-5,7-9,20H,1-2H3
InChIKeyTUSTVJHFOIZSKI-UHFFFAOYSA-N
XLogP3.48
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-pyrazol-1-ylmethyl)aniline
CID 2764412
(S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-fluoro-1H-pyrazol-1-yl)-2-hydroxy-2-methylpropanamide
CID 132214622
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 132214685
(2S)-3-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 132227366
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide
CID 132227431
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 132227432
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-hydroxy-2-methylpropanamide
CID 132227433
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)propanamide
CID 132214721
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-pyrazol-1-ylpropanamide
CID 132227437
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-iodopyrazol-1-yl)-2-methylpropanamide
CID 132227716
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylpyrazol-1-yl)propanamide
CID 132227717
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 146513801

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 65484543) is 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is CC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1cnn(C)c1.
What is the InChIKey of 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TUSTVJHFOIZSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-9(11-7-19-21(2)8-11)20-12-4-3-10(6-18)13(5-12)14(15,16)17/h3-5,7-9,20H,1-2H3.
What are the key properties of 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65484543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).