(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C27H24N4O2 — CID 15490438

IUPAC(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC1=Nc2ccccc2NC(=O)[C@H]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C27H24N4O2/c1-17-23(26(32)29-22-16-10-9-15-21(22)28-17)25(19-11-5-3-6-12-19)24-18(2)30-31(27(24)33)20-13-7-4-8-14-20/h3-16,23-25H,1-2H3,(H,29,32)/t23-,24-,25+/m1/s1
InChIKeyWMAAXZDVDFONOY-SDHSZQHLSA-N
MW436.52 g/mol
LogP5.17
Rot. Bonds4

About (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one

(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 15490438) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID15490438
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC1=Nc2ccccc2NC(=O)[C@H]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C27H24N4O2/c1-17-23(26(32)29-22-16-10-9-15-21(22)28-17)25(19-11-5-3-6-12-19)24-18(2)30-31(27(24)33)20-13-7-4-8-14-20/h3-16,23-25H,1-2H3,(H,29,32)/t23-,24-,25+/m1/s1
InChIKeyWMAAXZDVDFONOY-SDHSZQHLSA-N
XLogP5.17
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 139839318
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 174965586
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
5-[phenyl-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 2042273
(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
CID 1163255
5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 139839355
3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 10683508

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 15490438) is (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one is CC1=Nc2ccccc2NC(=O)[C@H]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is WMAAXZDVDFONOY-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-17-23(26(32)29-22-16-10-9-15-21(22)28-17)25(19-11-5-3-6-12-19)24-18(2)30-31(27(24)33)20-13-7-4-8-14-20/h3-16,23-25H,1-2H3,(H,29,32)/t23-,24-,25+/m1/s1.
What are the key properties of (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 436.52 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 15490438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).