3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane

C31H34N6O2 — CID 142295584

IUPAC3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
SMILESCC.COc1ccc(-c2c(Nc3ccn[nH]3)nc3c(C4=CCCCC4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C29H28N6O2.C2H6/c1-36-22-15-13-20(14-16-22)25-27(31-23-17-18-30-33-23)32-28-24(19-9-5-3-6-10-19)26(21-11-7-4-8-12-21)34-35(28)29(25)37-2;1-2/h4,7-9,11-18H,3,5-6,10H2,1-2H3,(H2,30,31,32,33);1-2H3
InChIKeyREQQPTZAQZLMPC-UHFFFAOYSA-N
MW522.65 g/mol
LogP7.53
Rot. Bonds7

About 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane

3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane (PubChem CID 142295584) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
PubChem CID142295584
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
SMILESCC.COc1ccc(-c2c(Nc3ccn[nH]3)nc3c(C4=CCCCC4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C29H28N6O2.C2H6/c1-36-22-15-13-20(14-16-22)25-27(31-23-17-18-30-33-23)32-28-24(19-9-5-3-6-10-19)26(21-11-7-4-8-12-21)34-35(28)29(25)37-2;1-2/h4,7-9,11-18H,3,5-6,10H2,1-2H3,(H2,30,31,32,33);1-2H3
InChIKeyREQQPTZAQZLMPC-UHFFFAOYSA-N
XLogP7.53
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
The IUPAC name of 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane (CID 142295584) is 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane.
What is the SMILES notation for 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
The canonical SMILES for 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane is CC.COc1ccc(-c2c(Nc3ccn[nH]3)nc3c(C4=CCCCC4)c(-c4ccccc4)nn3c2OC)cc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
The InChIKey is REQQPTZAQZLMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2.C2H6/c1-36-22-15-13-20(14-16-22)25-27(31-23-17-18-30-33-23)32-28-24(19-9-5-3-6-10-19)26(21-11-7-4-8-12-21)34-35(28)29(25)37-2;1-2/h4,7-9,11-18H,3,5-6,10H2,1-2H3,(H2,30,31,32,33);1-2H3.
What are the key properties of 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane?
3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane has a molecular weight of 522.65 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane is sourced from PubChem (CID 142295584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).