(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone

C17H22N4O — CID 71873473

IUPAC(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1c2ccccc2N(C)CCC1C
InChIInChI=1S/C17H22N4O/c1-12-9-10-19(3)15-7-5-6-8-16(15)21(12)17(22)14-11-20(4)18-13(14)2/h5-8,11-12H,9-10H2,1-4H3
InChIKeyKAWFSWVXMXCEGS-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.60
Rot. Bonds1

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

(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 71873473) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID71873473
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1c2ccccc2N(C)CCC1C
InChIInChI=1S/C17H22N4O/c1-12-9-10-19(3)15-7-5-6-8-16(15)21(12)17(22)14-11-20(4)18-13(14)2/h5-8,11-12H,9-10H2,1-4H3
InChIKeyKAWFSWVXMXCEGS-UHFFFAOYSA-N
XLogP2.60
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone (CID 71873473) is (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1c2ccccc2N(C)CCC1C.
What is the InChIKey of (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is KAWFSWVXMXCEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12-9-10-19(3)15-7-5-6-8-16(15)21(12)17(22)14-11-20(4)18-13(14)2/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
(1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 71873473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).