2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile

C19H13N5 — CID 11186011

IUPAC2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile
SMILESN#CC(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H13N5/c20-11-16(14-7-3-1-4-8-14)18-17-12-23-24(19(17)22-13-21-18)15-9-5-2-6-10-15/h1-10,12-13,16H
InChIKeyKSDJHNFVMHSXRD-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.47
Rot. Bonds3

About 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile

2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile (PubChem CID 11186011) has the molecular formula C19H13N5 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile
PubChem CID11186011
Molecular FormulaC19H13N5
Molecular Weight311.35 g/mol
Exact Mass311.12
IUPAC Name2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile
SMILESN#CC(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H13N5/c20-11-16(14-7-3-1-4-8-14)18-17-12-23-24(19(17)22-13-21-18)15-9-5-2-6-10-15/h1-10,12-13,16H
InChIKeyKSDJHNFVMHSXRD-UHFFFAOYSA-N
XLogP3.47
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16507685
1-phenyl-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8539191
2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135033
(2S)-2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 52531445
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzonitrile
CID 2478656
N-benzhydryl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 27557651
(2S)-2-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-2-phenylacetonitrile
CID 2384934
1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butan-2-amine
CID 63197828
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 112797709
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile (CID 11186011) is 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile is N#CC(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile?
The InChIKey is KSDJHNFVMHSXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5/c20-11-16(14-7-3-1-4-8-14)18-17-12-23-24(19(17)22-13-21-18)15-9-5-2-6-10-15/h1-10,12-13,16H.
What are the key properties of 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile?
2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile has a molecular weight of 311.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 11186011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).