(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide

C21H23N5O2 — CID 96998888

IUPAC(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESCN1CCN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)Cc2ccccc21
InChIInChI=1S/C21H23N5O2/c1-24-11-12-25(14-15-7-5-6-10-18(15)24)21(28)17-13-19(20(22)27)26(23-17)16-8-3-2-4-9-16/h2-10,19H,11-14H2,1H3,(H2,22,27)/t19-/m0/s1
InChIKeyOUYGOBGZVRSGLX-IBGZPJMESA-N
MW377.45 g/mol
LogP1.59
Rot. Bonds3

About (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide

(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 96998888) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID96998888
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESCN1CCN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)Cc2ccccc21
InChIInChI=1S/C21H23N5O2/c1-24-11-12-25(14-15-7-5-6-10-18(15)24)21(28)17-13-19(20(22)27)26(23-17)16-8-3-2-4-9-16/h2-10,19H,11-14H2,1H3,(H2,22,27)/t19-/m0/s1
InChIKeyOUYGOBGZVRSGLX-IBGZPJMESA-N
XLogP1.59
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide (CID 96998888) is (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide is CN1CCN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)Cc2ccccc21.
What is the InChIKey of (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is OUYGOBGZVRSGLX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O2/c1-24-11-12-25(14-15-7-5-6-10-18(15)24)21(28)17-13-19(20(22)27)26(23-17)16-8-3-2-4-9-16/h2-10,19H,11-14H2,1H3,(H2,22,27)/t19-/m0/s1.
What are the key properties of (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 96998888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).