1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid

C16H18N4O3 — CID 154843919

IUPAC1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid
SMILESCN1CCCN(C(=O)c2cc(C(=O)O)nn2C)c2ccccc21
InChIInChI=1S/C16H18N4O3/c1-18-8-5-9-20(13-7-4-3-6-12(13)18)15(21)14-10-11(16(22)23)17-19(14)2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,22,23)
InChIKeyDNHYJDDFKPBVAH-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.61
Rot. Bonds2

About 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid

1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid (PubChem CID 154843919) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid
PubChem CID154843919
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid
SMILESCN1CCCN(C(=O)c2cc(C(=O)O)nn2C)c2ccccc21
InChIInChI=1S/C16H18N4O3/c1-18-8-5-9-20(13-7-4-3-6-12(13)18)15(21)14-10-11(16(22)23)17-19(14)2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,22,23)
InChIKeyDNHYJDDFKPBVAH-UHFFFAOYSA-N
XLogP1.61
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-methylpyrazole-3-carboxylic acid
CID 117218335
5-[4-(cyclopropylmethyl)-2,3-dihydroquinoxaline-1-carbonyl]-1-methylpyrazole-3-carboxylic acid
CID 138028434
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-methylpyrazole-5-carboxylic acid
CID 19579066
1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
CID 136526912
(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 75375872
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 119041924
1-methyl-5-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)pyrazole-3-carboxylic acid
CID 117431145
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
(2,5-dimethylpyrazol-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77112212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid (CID 154843919) is 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid is CN1CCCN(C(=O)c2cc(C(=O)O)nn2C)c2ccccc21.
What is the InChIKey of 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid?
The InChIKey is DNHYJDDFKPBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-18-8-5-9-20(13-7-4-3-6-12(13)18)15(21)14-10-11(16(22)23)17-19(14)2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,22,23).
What are the key properties of 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid?
1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 154843919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).