7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene

C35H42N4OS — CID 142838216

IUPAC7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene
SMILESC=CCc1ccccc1.CC.Cc1ccc(-c2cnc3c(N=O)cnn3c2C2CCCCC2)cc1.Cc1ccsc1
InChIInChI=1S/C19H20N4O.C9H10.C5H6S.C2H6/c1-13-7-9-14(10-8-13)16-11-20-19-17(22-24)12-21-23(19)18(16)15-5-3-2-4-6-15;1-2-6-9-7-4-3-5-8-9;1-5-2-3-6-4-5;1-2/h7-12,15H,2-6H2,1H3;2-5,7-8H,1,6H2;2-4H,1H3;1-2H3
InChIKeyDSXHVDOSQNTHRE-UHFFFAOYSA-N
MW566.82 g/mol
LogP10.65
Rot. Bonds5

About 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene

7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene (PubChem CID 142838216) has the molecular formula C35H42N4OS and a molecular weight of 566.82 g/mol. Its IUPAC name is 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene.

Molecular Properties

Compound Name7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene
PubChem CID142838216
Molecular FormulaC35H42N4OS
Molecular Weight566.82 g/mol
Exact Mass566.31
IUPAC Name7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene
SMILESC=CCc1ccccc1.CC.Cc1ccc(-c2cnc3c(N=O)cnn3c2C2CCCCC2)cc1.Cc1ccsc1
InChIInChI=1S/C19H20N4O.C9H10.C5H6S.C2H6/c1-13-7-9-14(10-8-13)16-11-20-19-17(22-24)12-21-23(19)18(16)15-5-3-2-4-6-15;1-2-6-9-7-4-3-5-8-9;1-5-2-3-6-4-5;1-2/h7-12,15H,2-6H2,1H3;2-5,7-8H,1,6H2;2-4H,1H3;1-2H3
InChIKeyDSXHVDOSQNTHRE-UHFFFAOYSA-N
XLogP10.65
TPSA59.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
3-(4-Fluorophenyl)-7-(2-thienyl)pyrazolo[1,5-a]pyrimidine
CID 1472857
4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011487
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
5-Oxido-8-phenyl-3-thiophen-3-ylpyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
CID 54584965
6-(4-Methylpiperazin-1-yl)-3-pyridin-4-yl-2-(3-thiophen-2-ylphenyl)imidazo[1,2-b]pyridazine
CID 127035764
6-(4-Methylpiperazin-1-yl)-3-pyridin-4-yl-2-(3-thiophen-3-ylphenyl)imidazo[1,2-b]pyridazine
CID 127035765
1,3-Diphenyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridine
CID 164626400
8-(4-Methyl-3-pyridinyl)-3-thiophen-2-ylimidazo[1,2-b]pyridazine
CID 54589205
3-(3-Pyridyl)-6-(2-thienyl) imidazo[1,2-b] pyridazine
CID 90480338
2-phenyl-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 46948497
3-(1-Benzothiophen-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 60182401

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
The IUPAC name of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene (CID 142838216) is 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene.
What is the SMILES notation for 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
The canonical SMILES for 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene is C=CCc1ccccc1.CC.Cc1ccc(-c2cnc3c(N=O)cnn3c2C2CCCCC2)cc1.Cc1ccsc1.
What is the InChIKey of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
The InChIKey is DSXHVDOSQNTHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C9H10.C5H6S.C2H6/c1-13-7-9-14(10-8-13)16-11-20-19-17(22-24)12-21-23(19)18(16)15-5-3-2-4-6-15;1-2-6-9-7-4-3-5-8-9;1-5-2-3-6-4-5;1-2/h7-12,15H,2-6H2,1H3;2-5,7-8H,1,6H2;2-4H,1H3;1-2H3.
What are the key properties of 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene?
7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene has a molecular weight of 566.82 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-(4-methylphenyl)-3-nitrosopyrazolo[1,5-a]pyrimidine;ethane;3-methylthiophene;prop-2-enylbenzene is sourced from PubChem (CID 142838216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).