4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one

C25H30N4O3 — CID 147786174

IUPAC4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2cnn3c2NC(c2ccccn2)CC3(C)C)cc1OC
InChIInChI=1S/C25H30N4O3/c1-25(2)15-20(19-9-5-6-13-26-19)28-24-18(16-27-29(24)25)21(30)10-7-8-17-11-12-22(31-3)23(14-17)32-4/h5-6,9,11-14,16,20,28H,7-8,10,15H2,1-4H3
InChIKeyHISPSHCKTOMHAI-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.79
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one

4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one (PubChem CID 147786174) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
PubChem CID147786174
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
SMILESCOc1ccc(CCCC(=O)c2cnn3c2NC(c2ccccn2)CC3(C)C)cc1OC
InChIInChI=1S/C25H30N4O3/c1-25(2)15-20(19-9-5-6-13-26-19)28-24-18(16-27-29(24)25)21(30)10-7-8-17-11-12-22(31-3)23(14-17)32-4/h5-6,9,11-14,16,20,28H,7-8,10,15H2,1-4H3
InChIKeyHISPSHCKTOMHAI-UHFFFAOYSA-N
XLogP4.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
4-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 110410541
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
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
(5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935869
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557870
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
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
CID 117473451
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 159627661

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one (CID 147786174) is 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one is COc1ccc(CCCC(=O)c2cnn3c2NC(c2ccccn2)CC3(C)C)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
The InChIKey is HISPSHCKTOMHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(2)15-20(19-9-5-6-13-26-19)28-24-18(16-27-29(24)25)21(30)10-7-8-17-11-12-22(31-3)23(14-17)32-4/h5-6,9,11-14,16,20,28H,7-8,10,15H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one?
4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one has a molecular weight of 434.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one is sourced from PubChem (CID 147786174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).