3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one

C31H36ClN5O — CID 161292196

IUPAC3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one
SMILESCCC(CC)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1cc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C31H36ClN5O/c1-6-31(7-2,28-17-21(3)36(35-28)24-15-13-23(32)14-16-24)19-27(38)25-20-33-37-29(25)34-26(18-30(37,4)5)22-11-9-8-10-12-22/h8-17,20,26,34H,6-7,18-19H2,1-5H3
InChIKeyVGMRZDSWCCVXNO-UHFFFAOYSA-N
MW530.12 g/mol
LogP7.65
Rot. Bonds8

About 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one

3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one (PubChem CID 161292196) has the molecular formula C31H36ClN5O and a molecular weight of 530.12 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one
PubChem CID161292196
Molecular FormulaC31H36ClN5O
Molecular Weight530.12 g/mol
Exact Mass529.26
IUPAC Name3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one
SMILESCCC(CC)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1cc(C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C31H36ClN5O/c1-6-31(7-2,28-17-21(3)36(35-28)24-15-13-23(32)14-16-24)19-27(38)25-20-33-37-29(25)34-26(18-30(37,4)5)22-11-9-8-10-12-22/h8-17,20,26,34H,6-7,18-19H2,1-5H3
InChIKeyVGMRZDSWCCVXNO-UHFFFAOYSA-N
XLogP7.65
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.12
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one with MolForge

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Related Compounds

1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethyl-3-(4-methylphenyl)pentan-1-one
CID 147525312
1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3,3-diethylhexan-1-one
CID 147138858
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160957302
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
CID 159577257
7,7-dimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135464340
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-[1-(2-hydroxyethyl)cyclohexyl]ethanone
CID 146832105
3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 160535417
3,3-diethyl-1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)hexan-1-one
CID 161318062
2-[[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-ethylphenyl)butanoic acid
CID 142462292
5-ethyl-1-[(5S)-5-ethyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-5-(4-methylphenyl)heptan-1-one
CID 137203696
(5R)-N-[2-(4-ethylphenyl)-1-(methylamino)-1-oxobutan-2-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142462296
3-ethyl-3-(4-methylphenyl)-1-(4,7,7-trimethyl-5-phenyl-5,6-dihydropyrazolo[1,5-a]pyrimidin-3-yl)pentan-1-one
CID 160690825

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one?
The IUPAC name of 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one (CID 161292196) is 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one is CCC(CC)(CC(=O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1cc(C)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one?
The InChIKey is VGMRZDSWCCVXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O/c1-6-31(7-2,28-17-21(3)36(35-28)24-15-13-23(32)14-16-24)19-27(38)25-20-33-37-29(25)34-26(18-30(37,4)5)22-11-9-8-10-12-22/h8-17,20,26,34H,6-7,18-19H2,1-5H3.
What are the key properties of 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one?
3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one has a molecular weight of 530.12 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one is sourced from PubChem (CID 161292196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).