7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H15F3N4O — CID 18548926

IUPAC7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cccn3)c1)=N2
InChIInChI=1S/C20H15F3N4O/c1-12-8-17-18(10-15(12)20(21,22)23)26-19(28)11-16(25-17)13-4-2-5-14(9-13)27-7-3-6-24-27/h2-10H,11H2,1H3,(H,26,28)
InChIKeyJKPOSJYDJHAYMP-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.66
Rot. Bonds2

About 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18548926) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18548926
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cccn3)c1)=N2
InChIInChI=1S/C20H15F3N4O/c1-12-8-17-18(10-15(12)20(21,22)23)26-19(28)11-16(25-17)13-4-2-5-14(9-13)27-7-3-6-24-27/h2-10H,11H2,1H3,(H,26,28)
InChIKeyJKPOSJYDJHAYMP-UHFFFAOYSA-N
XLogP4.66
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18548926) is 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3cccn3)c1)=N2.
What is the InChIKey of 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is JKPOSJYDJHAYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-12-8-17-18(10-15(12)20(21,22)23)26-19(28)11-16(25-17)13-4-2-5-14(9-13)27-7-3-6-24-27/h2-10H,11H2,1H3,(H,26,28).
What are the key properties of 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 384.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-pyrazol-1-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18548926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).