2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one

C17H17N5O4 — CID 136743669

IUPAC2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one
SMILESO=C(c1nc2ccccc2c(=O)[nH]1)N1CCn2nc([C@H](O)CO)cc2C1
InChIInChI=1S/C17H17N5O4/c23-9-14(24)13-7-10-8-21(5-6-22(10)20-13)17(26)15-18-12-4-2-1-3-11(12)16(25)19-15/h1-4,7,14,23-24H,5-6,8-9H2,(H,18,19,25)/t14-/m1/s1
InChIKeyXROAGWHKPNNCJL-CQSZACIVSA-N
MW355.35 g/mol
LogP-0.20
Rot. Bonds3

About 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one

2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one (PubChem CID 136743669) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one
PubChem CID136743669
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one
SMILESO=C(c1nc2ccccc2c(=O)[nH]1)N1CCn2nc([C@H](O)CO)cc2C1
InChIInChI=1S/C17H17N5O4/c23-9-14(24)13-7-10-8-21(5-6-22(10)20-13)17(26)15-18-12-4-2-1-3-11(12)16(25)19-15/h1-4,7,14,23-24H,5-6,8-9H2,(H,18,19,25)/t14-/m1/s1
InChIKeyXROAGWHKPNNCJL-CQSZACIVSA-N
XLogP-0.20
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 91766723
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
CID 91794202
1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1H-indol-3-yl)propan-1-one
CID 91759912
[2-[(1R)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 99971443
[2-[(1R)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 99974491
[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 91775961
3-chloro-5-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyridin-2-one
CID 99977217
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349
2-(4-pyridin-2-ylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135877794
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
2-(4-phenylpiperazine-1-carbonyl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 154890246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one (CID 136743669) is 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one is O=C(c1nc2ccccc2c(=O)[nH]1)N1CCn2nc([C@H](O)CO)cc2C1.
What is the InChIKey of 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one?
The InChIKey is XROAGWHKPNNCJL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N5O4/c23-9-14(24)13-7-10-8-21(5-6-22(10)20-13)17(26)15-18-12-4-2-1-3-11(12)16(25)19-15/h1-4,7,14,23-24H,5-6,8-9H2,(H,18,19,25)/t14-/m1/s1.
What are the key properties of 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one?
2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one has a molecular weight of 355.35 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136743669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).