6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C31H32N4O3 — CID 139363751

IUPAC6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)nc3c(-c4ccccc4)c(-c4ccc(C)cc4)[nH]n3c2=O)cc1OCCN(C)C
InChIInChI=1S/C31H32N4O3/c1-20-11-13-23(14-12-20)29-28(22-9-7-6-8-10-22)30-32-21(2)27(31(36)35(30)33-29)24-15-16-25(37-5)26(19-24)38-18-17-34(3)4/h6-16,19,33H,17-18H2,1-5H3
InChIKeyWEXHFJDBCLOLTH-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.59
Rot. Bonds8

About 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 139363751) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID139363751
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)nc3c(-c4ccccc4)c(-c4ccc(C)cc4)[nH]n3c2=O)cc1OCCN(C)C
InChIInChI=1S/C31H32N4O3/c1-20-11-13-23(14-12-20)29-28(22-9-7-6-8-10-22)30-32-21(2)27(31(36)35(30)33-29)24-15-16-25(37-5)26(19-24)38-18-17-34(3)4/h6-16,19,33H,17-18H2,1-5H3
InChIKeyWEXHFJDBCLOLTH-UHFFFAOYSA-N
XLogP5.59
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[4-(5-methyl-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]acetamide
CID 134307713
6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307590
3-[(dimethylamino)methyl]-2,5-dimethyl-6-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273400
5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134347332
3-(cyclohexen-1-yl)-6-(4-hydroxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307244
3-(cyclohexen-1-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307487
5-[2-(dimethylamino)ethoxy]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138557326
5-methyl-2-phenyl-3-piperidin-1-yl-6-quinoxalin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307506
4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942184
2-(2-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
5-(4,5-dihydro-1,3-thiazol-2-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307440
5-amino-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 156823924

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 139363751) is 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(C)nc3c(-c4ccccc4)c(-c4ccc(C)cc4)[nH]n3c2=O)cc1OCCN(C)C.
What is the InChIKey of 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WEXHFJDBCLOLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20-11-13-23(14-12-20)29-28(22-9-7-6-8-10-22)30-32-21(2)27(31(36)35(30)33-29)24-15-16-25(37-5)26(19-24)38-18-17-34(3)4/h6-16,19,33H,17-18H2,1-5H3.
What are the key properties of 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 508.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-5-methyl-2-(4-methylphenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 139363751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).