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

C15H19N5O3 — CID 95131504

IUPAC5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCC[C@H](C(=O)N1CCCn2nc(C(=O)O)cc2C1)n1cccn1
InChIInChI=1S/C15H19N5O3/c1-2-13(20-7-3-5-16-20)14(21)18-6-4-8-19-11(10-18)9-12(17-19)15(22)23/h3,5,7,9,13H,2,4,6,8,10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyDLTQOKLEOBXVBL-CYBMUJFWSA-N
MW317.35 g/mol
LogP1.16
Rot. Bonds4

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

5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 95131504) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID95131504
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCC[C@H](C(=O)N1CCCn2nc(C(=O)O)cc2C1)n1cccn1
InChIInChI=1S/C15H19N5O3/c1-2-13(20-7-3-5-16-20)14(21)18-6-4-8-19-11(10-18)9-12(17-19)15(22)23/h3,5,7,9,13H,2,4,6,8,10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyDLTQOKLEOBXVBL-CYBMUJFWSA-N
XLogP1.16
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
5-[(2S)-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 95121856
1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70724830
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
1-methyl-5-[(2S)-2-pyrazol-1-ylbutanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 125162188
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 138807835
4-phenyl-1-[(2R)-2-pyrazol-1-ylbutanoyl]piperidine-4-carbonitrile
CID 97140404
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50981218
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70763536

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 95131504) is 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is CC[C@H](C(=O)N1CCCn2nc(C(=O)O)cc2C1)n1cccn1.
What is the InChIKey of 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is DLTQOKLEOBXVBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-2-13(20-7-3-5-16-20)14(21)18-6-4-8-19-11(10-18)9-12(17-19)15(22)23/h3,5,7,9,13H,2,4,6,8,10H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 95131504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).