2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid

C9H13N3O3 — CID 176895954

IUPAC2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
SMILESO=C(O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C9H13N3O3/c13-6-7-4-8-5-11(9(14)15)2-1-3-12(8)10-7/h4,13H,1-3,5-6H2,(H,14,15)
InChIKeyOCOABPDKMMYBNF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.26
Rot. Bonds1

About 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid

2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid (PubChem CID 176895954) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
PubChem CID176895954
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
SMILESO=C(O)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C9H13N3O3/c13-6-7-4-8-5-11(9(14)15)2-1-3-12(8)10-7/h4,13H,1-3,5-6H2,(H,14,15)
InChIKeyOCOABPDKMMYBNF-UHFFFAOYSA-N
XLogP0.26
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
CID 91797814
2-(cyclopenten-1-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 91794518
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91761547
[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
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-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 91787896
2-(2-chloro-4-fluorophenyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 91774106
(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
N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 91769208
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 91793556
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 91797989
[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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid (CID 176895954) is 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid is O=C(O)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid?
The InChIKey is OCOABPDKMMYBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-6-7-4-8-5-11(9(14)15)2-1-3-12(8)10-7/h4,13H,1-3,5-6H2,(H,14,15).
What are the key properties of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid?
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid is sourced from PubChem (CID 176895954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).