4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile

C14H13F3N4O — CID 133323513

IUPAC4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCn1cc(C(O)CNc2ccc(C#N)cc2C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N4O/c1-21-8-10(6-20-21)13(22)7-19-12-3-2-9(5-18)4-11(12)14(15,16)17/h2-4,6,8,13,19,22H,7H2,1H3
InChIKeyVTRMIKUGMJDYPO-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.46
Rot. Bonds4

About 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile

4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133323513) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile
PubChem CID133323513
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile
SMILESCn1cc(C(O)CNc2ccc(C#N)cc2C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N4O/c1-21-8-10(6-20-21)13(22)7-19-12-3-2-9(5-18)4-11(12)14(15,16)17/h2-4,6,8,13,19,22H,7H2,1H3
InChIKeyVTRMIKUGMJDYPO-UHFFFAOYSA-N
XLogP2.46
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Fluoro-6-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]benzonitrile
CID 72001539
1-[(4-Amino-3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 67300666
1-[(4-Amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
CID 87300037
1-[1-[(4-Amino-3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,2,2-trifluoroethanol
CID 87346545
1-[[4-[[(1E,3E,5E)-6-amino-4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-methylhexa-1,3,5-trienyl]amino]-3-methylphenyl]methyl]azetidin-3-ol
CID 130329511
2-fluoro-5-[(1R)-1-hydroxyethyl]-4-pyrazol-1-ylbenzonitrile
CID 146591817
2-Fluoro-5-(1-hydroxyethyl)-4-pyrazol-1-ylbenzonitrile
CID 146591819
4-[4-(Dihydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylbenzonitrile
CID 156509169
1-[3-[4-Cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropyl]pyrazole-4-carbonitrile
CID 174162316
2-[4-(4-Amino-3-ethyl-2,6-difluorophenyl)pyrazol-1-yl]-2-methylpropan-1-ol
CID 175564191
2-[(1-Methylpyrazol-4-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 43535158
2-[(1-Ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 43543804

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile (CID 133323513) is 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile is Cn1cc(C(O)CNc2ccc(C#N)cc2C(F)(F)F)cn1.
What is the InChIKey of 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VTRMIKUGMJDYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c1-21-8-10(6-20-21)13(22)7-19-12-3-2-9(5-18)4-11(12)14(15,16)17/h2-4,6,8,13,19,22H,7H2,1H3.
What are the key properties of 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile?
4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 310.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133323513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).