7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C26H19ClN4 — CID 139222328

IUPAC7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-c2nn3c(c2C#N)N=C(c2ccccc2)CC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClN4/c1-17-7-9-20(10-8-17)25-22(16-28)26-29-23(18-5-3-2-4-6-18)15-24(31(26)30-25)19-11-13-21(27)14-12-19/h2-14,24H,15H2,1H3
InChIKeyAFILKDUREGMHAT-UHFFFAOYSA-N
MW422.92 g/mol
LogP6.50
Rot. Bonds3

About 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 139222328) has the molecular formula C26H19ClN4 and a molecular weight of 422.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID139222328
Molecular FormulaC26H19ClN4
Molecular Weight422.92 g/mol
Exact Mass422.13
IUPAC Name7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-c2nn3c(c2C#N)N=C(c2ccccc2)CC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClN4/c1-17-7-9-20(10-8-17)25-22(16-28)26-29-23(18-5-3-2-4-6-18)15-24(31(26)30-25)19-11-13-21(27)14-12-19/h2-14,24H,15H2,1H3
InChIKeyAFILKDUREGMHAT-UHFFFAOYSA-N
XLogP6.50
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-5,7-diphenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 139222324
(7R)-2-methyl-5-(4-methylphenyl)-3-phenyl-7-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 40696761
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
(7S)-3-(4-chlorophenyl)-2-methyl-5-naphthalen-2-yl-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 41352592
6-chloro-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25360474
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
N-[7-(4-methylphenyl)-5-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 75636217
5-(4-fluorophenyl)-2-methyl-3-phenyl-7-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 17121149
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
(5S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrimidine
CID 7392449
(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124712668
4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 40916471

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 139222328) is 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1ccc(-c2nn3c(c2C#N)N=C(c2ccccc2)CC3c2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is AFILKDUREGMHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4/c1-17-7-9-20(10-8-17)25-22(16-28)26-29-23(18-5-3-2-4-6-18)15-24(31(26)30-25)19-11-13-21(27)14-12-19/h2-14,24H,15H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 422.92 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-(4-methylphenyl)-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 139222328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).