(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone

C17H21BrN4O — CID 136538093

IUPAC(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CC(C)CN(C)c3ccccc32)c1Br
InChIInChI=1S/C17H21BrN4O/c1-4-12-15(18)16(20-19-12)17(23)22-10-11(2)9-21(3)13-7-5-6-8-14(13)22/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyDJOGLXSZNDFZMR-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.47
Rot. Bonds2

About (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone

(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone (PubChem CID 136538093) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
PubChem CID136538093
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CC(C)CN(C)c3ccccc32)c1Br
InChIInChI=1S/C17H21BrN4O/c1-4-12-15(18)16(20-19-12)17(23)22-10-11(2)9-21(3)13-7-5-6-8-14(13)22/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyDJOGLXSZNDFZMR-UHFFFAOYSA-N
XLogP3.47
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone (CID 136538093) is (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone is CCc1[nH]nc(C(=O)N2CC(C)CN(C)c3ccccc32)c1Br.
What is the InChIKey of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is DJOGLXSZNDFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-4-12-15(18)16(20-19-12)17(23)22-10-11(2)9-21(3)13-7-5-6-8-14(13)22/h5-8,11H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 377.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 136538093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).