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

C22H24N4O — CID 121278184

IUPAC(4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1nn([C@@H](C)c2ccccc2)cc1-c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C22H24N4O/c1-14-12-21(27)24-20-11-7-10-18(22(20)23-14)19-13-26(25-15(19)2)16(3)17-8-5-4-6-9-17/h4-11,13-14,16,23H,12H2,1-3H3,(H,24,27)/t14-,16+/m1/s1
InChIKeyDIZHVPSAWOTXNK-ZBFHGGJFSA-N
MW360.46 g/mol
LogP4.61
Rot. Bonds3

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

(4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278184) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278184
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCc1nn([C@@H](C)c2ccccc2)cc1-c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C22H24N4O/c1-14-12-21(27)24-20-11-7-10-18(22(20)23-14)19-13-26(25-15(19)2)16(3)17-8-5-4-6-9-17/h4-11,13-14,16,23H,12H2,1-3H3,(H,24,27)/t14-,16+/m1/s1
InChIKeyDIZHVPSAWOTXNK-ZBFHGGJFSA-N
XLogP4.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.61
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-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278184) is (4R)-4-methyl-6-[3-methyl-1-[(1S)-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-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is Cc1nn([C@@H](C)c2ccccc2)cc1-c1cccc2c1N[C@H](C)CC(=O)N2.
What is the InChIKey of (4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is DIZHVPSAWOTXNK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H24N4O/c1-14-12-21(27)24-20-11-7-10-18(22(20)23-14)19-13-26(25-15(19)2)16(3)17-8-5-4-6-9-17/h4-11,13-14,16,23H,12H2,1-3H3,(H,24,27)/t14-,16+/m1/s1.
What are the key properties of (4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 360.46 g/mol, XLogP of 4.61, 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-[3-methyl-1-[(1S)-1-phenylethyl]pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).