3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile

C19H18N4O — CID 67255498

IUPAC3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile
SMILESCC(C)(O)c1ccc(Nc2nn(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C19H18N4O/c1-19(2,24)15-8-10-16(11-9-15)21-18-14(12-20)13-23(22-18)17-6-4-3-5-7-17/h3-11,13,24H,1-2H3,(H,21,22)
InChIKeyGLMIMGCMSIWBIF-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.71
Rot. Bonds4

About 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile

3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile (PubChem CID 67255498) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile
PubChem CID67255498
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile
SMILESCC(C)(O)c1ccc(Nc2nn(-c3ccccc3)cc2C#N)cc1
InChIInChI=1S/C19H18N4O/c1-19(2,24)15-8-10-16(11-9-15)21-18-14(12-20)13-23(22-18)17-6-4-3-5-7-17/h3-11,13,24H,1-2H3,(H,21,22)
InChIKeyGLMIMGCMSIWBIF-UHFFFAOYSA-N
XLogP3.71
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-anilino-1-phenylpyrazole-4-carbonitrile
CID 67254303
2-anilino-6-tert-butylpyridine-3-carbonitrile
CID 167790421
[3-[(4-acetamidobenzoyl)amino]-1-phenylpyrazol-4-yl]carbamic acid
CID 69052738
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
N-[4-(4-cyano-3-methylpyrazol-1-yl)phenyl]formamide
CID 12522114
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296
4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile
CID 134589185
1-(4-tert-butylphenyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 44610682
4-[(3-cyano-5-phenyl-2-pyridinyl)amino]benzoic acid
CID 21001889
3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid
CID 174755409
1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(morpholine-4-carbonyl)anilino]pyrazole-4-carbonitrile
CID 86673705
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
CID 55068379

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile (CID 67255498) is 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile is CC(C)(O)c1ccc(Nc2nn(-c3ccccc3)cc2C#N)cc1.
What is the InChIKey of 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is GLMIMGCMSIWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-19(2,24)15-8-10-16(11-9-15)21-18-14(12-20)13-23(22-18)17-6-4-3-5-7-17/h3-11,13,24H,1-2H3,(H,21,22).
What are the key properties of 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile?
3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxypropan-2-yl)anilino]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 67255498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).