(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C18H20N4O — CID 133053823

IUPAC(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC#CCCCn1cc(-c2cccc3c2N[C@@H](C)CC(=O)N3)cn1
InChIInChI=1S/C18H20N4O/c1-3-4-5-9-22-12-14(11-19-22)15-7-6-8-16-18(15)20-13(2)10-17(23)21-16/h1,6-8,11-13,20H,4-5,9-10H2,2H3,(H,21,23)/t13-/m0/s1
InChIKeyKECCNXKPEVUXHJ-ZDUSSCGKSA-N
MW308.39 g/mol
LogP3.11
Rot. Bonds4

About (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 133053823) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID133053823
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC#CCCCn1cc(-c2cccc3c2N[C@@H](C)CC(=O)N3)cn1
InChIInChI=1S/C18H20N4O/c1-3-4-5-9-22-12-14(11-19-22)15-7-6-8-16-18(15)20-13(2)10-17(23)21-16/h1,6-8,11-13,20H,4-5,9-10H2,2H3,(H,21,23)/t13-/m0/s1
InChIKeyKECCNXKPEVUXHJ-ZDUSSCGKSA-N
XLogP3.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-4-methyl-6-(1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl)-4,5-dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 121271792
(4r)-6-(1-Tert-Butyl-1h-Pyrazol-4-Yl)-4-Methyl-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One
CID 121277860
(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277864
(4R)-4-methyl-6-(1-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278155
(4S)-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 127051477
(4R)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 133053844
US10206931, Example 62
CID 121271701
US10206931, Example 179
CID 121277861
US10206931, Example 267
CID 121277888
US10206931, Example 266
CID 121277893
(4R)-4-methyl-6-[1-(oxetan-3-
CID 121277952
US10206931, Example 288
CID 121278034

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 133053823) is (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C#CCCCn1cc(-c2cccc3c2N[C@@H](C)CC(=O)N3)cn1.
What is the InChIKey of (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is KECCNXKPEVUXHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O/c1-3-4-5-9-22-12-14(11-19-22)15-7-6-8-16-18(15)20-13(2)10-17(23)21-16/h1,6-8,11-13,20H,4-5,9-10H2,2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 308.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 133053823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).