2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H18N4O2 — CID 157012573

IUPAC2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3CCc4ccccc4CC3)c(=O)n2[nH]1
InChIInChI=1S/C18H18N4O2/c1-12-10-16-19-11-15(18(24)22(16)20-12)17(23)21-8-6-13-4-2-3-5-14(13)7-9-21/h2-5,10-11,20H,6-9H2,1H3
InChIKeyVAKILUNQTCGIFG-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.57
Rot. Bonds1

About 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 157012573) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID157012573
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3CCc4ccccc4CC3)c(=O)n2[nH]1
InChIInChI=1S/C18H18N4O2/c1-12-10-16-19-11-15(18(24)22(16)20-12)17(23)21-8-6-13-4-2-3-5-14(13)7-9-21/h2-5,10-11,20H,6-9H2,1H3
InChIKeyVAKILUNQTCGIFG-UHFFFAOYSA-N
XLogP1.57
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,8aS)-5-methyl-7-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817953
6-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98350659
2-methyl-6-[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 165419944
6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70772515
6-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155508906
2-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 72898379
(5aS,8aS)-5-methyl-7-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 163333954
2-methyl-6-[(2S)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98268255
2-methyl-6-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98301611
6-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
CID 155972217
6-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155494633
6-[(1R,5S)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133117171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 157012573) is 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2ncc(C(=O)N3CCc4ccccc4CC3)c(=O)n2[nH]1.
What is the InChIKey of 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VAKILUNQTCGIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-10-16-19-11-15(18(24)22(16)20-12)17(23)21-8-6-13-4-2-3-5-14(13)7-9-21/h2-5,10-11,20H,6-9H2,1H3.
What are the key properties of 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 322.37 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 157012573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).