(3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C19H25N5O3 — CID 163293245

IUPAC(3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1ccn(CCO)n1
InChIInChI=1S/C19H25N5O3/c1-3-13(2)17-18(26)20-15-7-5-4-6-14(15)12-24(17)19(27)21-16-8-9-23(22-16)10-11-25/h4-9,13,17,25H,3,10-12H2,1-2H3,(H,20,26)(H,21,22,27)/t13-,17-/m0/s1
InChIKeyUHLNJTKXDQIYLR-GUYCJALGSA-N
MW371.44 g/mol
LogP2.28
Rot. Bonds5

About (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163293245) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID163293245
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1ccn(CCO)n1
InChIInChI=1S/C19H25N5O3/c1-3-13(2)17-18(26)20-15-7-5-4-6-14(15)12-24(17)19(27)21-16-8-9-23(22-16)10-11-25/h4-9,13,17,25H,3,10-12H2,1-2H3,(H,20,26)(H,21,22,27)/t13-,17-/m0/s1
InChIKeyUHLNJTKXDQIYLR-GUYCJALGSA-N
XLogP2.28
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-butan-2-yl-N-(1-methyl-2-oxo-3-pyridinyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293349
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293332
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292689
(3S)-3-[(2S)-butan-2-yl]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
4-[5-amino-1-(2-hydroxyethyl)pyrazole-4-carbonyl]-3-butan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292701
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292584
(3S)-3-[(2S)-butan-2-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 167063098
(3S)-3-[(2S)-butan-2-yl]-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292834
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-[(3S)-2-oxopiperidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292953
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163293245) is (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1ccn(CCO)n1.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is UHLNJTKXDQIYLR-GUYCJALGSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-3-13(2)17-18(26)20-15-7-5-4-6-14(15)12-24(17)19(27)21-16-8-9-23(22-16)10-11-25/h4-9,13,17,25H,3,10-12H2,1-2H3,(H,20,26)(H,21,22,27)/t13-,17-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
(3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-N-[1-(2-hydroxyethyl)pyrazol-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163293245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).