4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one

C13H17N5O3 — CID 99974530

IUPAC4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
SMILESC[C@@H](O)c1cc2n(n1)CCCN(C(=O)c1c[nH]c(=O)[nH]1)C2
InChIInChI=1S/C13H17N5O3/c1-8(19)10-5-9-7-17(3-2-4-18(9)16-10)12(20)11-6-14-13(21)15-11/h5-6,8,19H,2-4,7H2,1H3,(H2,14,15,21)/t8-/m1/s1
InChIKeyCKXXEFIZZVUHEI-MRVPVSSYSA-N
MW291.31 g/mol
LogP-0.00
Rot. Bonds2

About 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one

4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one (PubChem CID 99974530) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
PubChem CID99974530
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
SMILESC[C@@H](O)c1cc2n(n1)CCCN(C(=O)c1c[nH]c(=O)[nH]1)C2
InChIInChI=1S/C13H17N5O3/c1-8(19)10-5-9-7-17(3-2-4-18(9)16-10)12(20)11-6-14-13(21)15-11/h5-6,8,19H,2-4,7H2,1H3,(H2,14,15,21)/t8-/m1/s1
InChIKeyCKXXEFIZZVUHEI-MRVPVSSYSA-N
XLogP-0.00
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one with MolForge

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Related Compounds

[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 90654028
(2,3-dimethyl-1H-indol-7-yl)-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99976366
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
4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 90648288
1-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 99971901
[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 99974195
5-[3-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 99994760
[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
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
(4-chloro-1-methylpyrazol-3-yl)-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99998296
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-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone
CID 99981574

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one?
The IUPAC name of 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) is 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one is C[C@@H](O)c1cc2n(n1)CCCN(C(=O)c1c[nH]c(=O)[nH]1)C2.
What is the InChIKey of 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one?
The InChIKey is CKXXEFIZZVUHEI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-8(19)10-5-9-7-17(3-2-4-18(9)16-10)12(20)11-6-14-13(21)15-11/h5-6,8,19H,2-4,7H2,1H3,(H2,14,15,21)/t8-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one?
4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one has a molecular weight of 291.31 g/mol, XLogP of -0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 99974530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).