4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine

C29H27N5O3 — CID 175783643

IUPAC4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
SMILESCOc1ccc(-c2c(-c3conc3N)nc3c(C4=CCCCC4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C29H27N5O3/c1-35-21-15-13-19(14-16-21)24-26(22-17-37-33-27(22)30)31-28-23(18-9-5-3-6-10-18)25(20-11-7-4-8-12-20)32-34(28)29(24)36-2/h4,7-9,11-17H,3,5-6,10H2,1-2H3,(H2,30,33)
InChIKeyWIGLNEGYLAXAKU-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.28
Rot. Bonds6

About 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine

4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine (PubChem CID 175783643) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
PubChem CID175783643
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine
SMILESCOc1ccc(-c2c(-c3conc3N)nc3c(C4=CCCCC4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C29H27N5O3/c1-35-21-15-13-19(14-16-21)24-26(22-17-37-33-27(22)30)31-28-23(18-9-5-3-6-10-18)25(20-11-7-4-8-12-20)32-34(28)29(24)36-2/h4,7-9,11-17H,3,5-6,10H2,1-2H3,(H2,30,33)
InChIKeyWIGLNEGYLAXAKU-UHFFFAOYSA-N
XLogP6.28
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
The IUPAC name of 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine (CID 175783643) is 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine.
What is the SMILES notation for 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
The canonical SMILES for 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine is COc1ccc(-c2c(-c3conc3N)nc3c(C4=CCCCC4)c(-c4ccccc4)nn3c2OC)cc1.
What is the InChIKey of 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
The InChIKey is WIGLNEGYLAXAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-35-21-15-13-19(14-16-21)24-26(22-17-37-33-27(22)30)31-28-23(18-9-5-3-6-10-18)25(20-11-7-4-8-12-20)32-34(28)29(24)36-2/h4,7-9,11-17H,3,5-6,10H2,1-2H3,(H2,30,33).
What are the key properties of 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine?
4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine has a molecular weight of 493.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexen-1-yl)-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]-1,2-oxazol-3-amine is sourced from PubChem (CID 175783643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).