3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C28H26N6O2 — CID 134307398

IUPAC3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccn[nH]3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H26N6O2/c1-36-21-14-12-19(13-15-21)24-26(30-22-16-17-29-32-22)31-27-23(18-8-4-2-5-9-18)25(33-34(27)28(24)35)20-10-6-3-7-11-20/h3,6-8,10-17,33H,2,4-5,9H2,1H3,(H2,29,30,32)
InChIKeyUXUNIGPROWFMSO-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.79
Rot. Bonds6

About 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307398) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307398
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccn[nH]3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H26N6O2/c1-36-21-14-12-19(13-15-21)24-26(30-22-16-17-29-32-22)31-27-23(18-8-4-2-5-9-18)25(33-34(27)28(24)35)20-10-6-3-7-11-20/h3,6-8,10-17,33H,2,4-5,9H2,1H3,(H2,29,30,32)
InChIKeyUXUNIGPROWFMSO-UHFFFAOYSA-N
XLogP5.79
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-hydroxyphenyl)-2,3-diphenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307160
2-(4-Methoxybenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11639104
2-[4-(dimethylamino)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 118560472
6-(4-methoxyphenyl)-2,3-diphenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134305963
ethyl 3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazole-1-carboxylate
CID 137297511
N-(1-benzyl-1H-pyrazol-3-yl)-2-(4-methoxyphenyl)acetamide
CID 6461757
N-{1-[1-(4-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24817387
4-methoxy-N'-(4-oxo-1,5-diphenylpyrazolo[5,4-d]pyrimidin-6-yl)benzohydrazide
CID 134135232
N-(1-benzylpyrazol-3-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 145965167
N-(1-benzylpyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 145973912
N-(1-benzylpyrazol-3-yl)-2-(4-ethoxyphenyl)acetamide
CID 145978466
5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134305929

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307398) is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccn[nH]3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UXUNIGPROWFMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-36-21-14-12-19(13-15-21)24-26(30-22-16-17-29-32-22)31-27-23(18-8-4-2-5-9-18)25(33-34(27)28(24)35)20-10-6-3-7-11-20/h3,6-8,10-17,33H,2,4-5,9H2,1H3,(H2,29,30,32).
What are the key properties of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 478.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).