1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C22H30N4O2 — CID 75399073

IUPAC1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCc1cccc2c1C(=O)NCCN2C(=O)CCc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C22H30N4O2/c1-14(2)13-26-17(5)18(16(4)24-26)9-10-20(27)25-12-11-23-22(28)21-15(3)7-6-8-19(21)25/h6-8,14H,9-13H2,1-5H3,(H,23,28)
InChIKeyVZMXYMARMXOQJS-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.17
Rot. Bonds5

About 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 75399073) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID75399073
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCc1cccc2c1C(=O)NCCN2C(=O)CCc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C22H30N4O2/c1-14(2)13-26-17(5)18(16(4)24-26)9-10-20(27)25-12-11-23-22(28)21-15(3)7-6-8-19(21)25/h6-8,14H,9-13H2,1-5H3,(H,23,28)
InChIKeyVZMXYMARMXOQJS-UHFFFAOYSA-N
XLogP3.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 75399073) is 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is Cc1cccc2c1C(=O)NCCN2C(=O)CCc1c(C)nn(CC(C)C)c1C.
What is the InChIKey of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is VZMXYMARMXOQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14(2)13-26-17(5)18(16(4)24-26)9-10-20(27)25-12-11-23-22(28)21-15(3)7-6-8-19(21)25/h6-8,14H,9-13H2,1-5H3,(H,23,28).
What are the key properties of 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 382.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 75399073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).