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

C15H17ClN4O4 — CID 99977217

IUPAC3-chloro-5-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1CCCn2nc([C@@H](O)CO)cc2C1
InChIInChI=1S/C15H17ClN4O4/c16-11-4-9(6-17-14(11)23)15(24)19-2-1-3-20-10(7-19)5-12(18-20)13(22)8-21/h4-6,13,21-22H,1-3,7-8H2,(H,17,23)/t13-/m0/s1
InChIKeyXMBWFDBAHPBQMM-ZDUSSCGKSA-N
MW352.78 g/mol
LogP0.30
Rot. Bonds3

About 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

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 (PubChem CID 99977217) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-5-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyridin-2-one
PubChem CID99977217
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name3-chloro-5-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1CCCn2nc([C@@H](O)CO)cc2C1
InChIInChI=1S/C15H17ClN4O4/c16-11-4-9(6-17-14(11)23)15(24)19-2-1-3-20-10(7-19)5-12(18-20)13(22)8-21/h4-6,13,21-22H,1-3,7-8H2,(H,17,23)/t13-/m0/s1
InChIKeyXMBWFDBAHPBQMM-ZDUSSCGKSA-N
XLogP0.30
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99973939
4-[2-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 99971845
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 91763529
4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
CID 99974530
(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 91795452
(5-fluoro-3-pyridinyl)-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 90649132
1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 90653418
2-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-3H-quinazolin-4-one
CID 136743669
[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-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91783364
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
CID 90649724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1c[nH]c(=O)c(Cl)c1)N1CCCn2nc([C@@H](O)CO)cc2C1.
What is the InChIKey of 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?
The InChIKey is XMBWFDBAHPBQMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c16-11-4-9(6-17-14(11)23)15(24)19-2-1-3-20-10(7-19)5-12(18-20)13(22)8-21/h4-6,13,21-22H,1-3,7-8H2,(H,17,23)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 352.78 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99977217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).