(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C21H22N4O — CID 121277864

IUPAC(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIInChI=1S/C21H22N4O/c1-14-11-20(26)24-19-10-6-9-18(21(19)23-14)17-12-22-25(13-17)15(2)16-7-4-3-5-8-16/h3-10,12-15,23H,11H2,1-2H3,(H,24,26)/t14-,15?/m1/s1
InChIKeyBOYFTCVHQXVDDZ-GICMACPYSA-N
MW346.43 g/mol
LogP4.30
Rot. Bonds3

About (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277864) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277864
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1
InChIInChI=1S/C21H22N4O/c1-14-11-20(26)24-19-10-6-9-18(21(19)23-14)17-12-22-25(13-17)15(2)16-7-4-3-5-8-16/h3-10,12-15,23H,11H2,1-2H3,(H,24,26)/t14-,15?/m1/s1
InChIKeyBOYFTCVHQXVDDZ-GICMACPYSA-N
XLogP4.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277864) is (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC(c1ccccc1)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1.
What is the InChIKey of (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is BOYFTCVHQXVDDZ-GICMACPYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-11-20(26)24-19-10-6-9-18(21(19)23-14)17-12-22-25(13-17)15(2)16-7-4-3-5-8-16/h3-10,12-15,23H,11H2,1-2H3,(H,24,26)/t14-,15?/m1/s1.
What are the key properties of (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).