5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile

C15H17N5O2 — CID 91787896

IUPAC5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C15H17N5O2/c1-18-8-11(7-16)5-14(18)15(22)19-3-2-4-20-13(9-19)6-12(10-21)17-20/h5-6,8,21H,2-4,9-10H2,1H3
InChIKeyQASNXUAZEXBQTP-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.63
Rot. Bonds2

About 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 91787896) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID91787896
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C15H17N5O2/c1-18-8-11(7-16)5-14(18)15(22)19-3-2-4-20-13(9-19)6-12(10-21)17-20/h5-6,8,21H,2-4,9-10H2,1H3
InChIKeyQASNXUAZEXBQTP-UHFFFAOYSA-N
XLogP0.63
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
CID 91781665
5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 135092194
5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 137342299
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 91793556
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 91778758
2-(cyclopenten-1-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 91794518
2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
CID 91797814
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one
CID 91779400
[5-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91793262
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone
CID 155957663
3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56882862

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 91787896) is 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is QASNXUAZEXBQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-18-8-11(7-16)5-14(18)15(22)19-3-2-4-20-13(9-19)6-12(10-21)17-20/h5-6,8,21H,2-4,9-10H2,1H3.
What are the key properties of 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 299.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 91787896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).