(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one

C27H23N5O4 — CID 1109710

IUPAC(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23-25H,1-2H3/t23-,24-/m1/s1
InChIKeyYUUCQRGSZMJREY-DNQXCXABSA-N
MW481.51 g/mol
LogP4.76
Rot. Bonds6

About (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one

(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 1109710) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID1109710
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23-25H,1-2H3/t23-,24-/m1/s1
InChIKeyYUUCQRGSZMJREY-DNQXCXABSA-N
XLogP4.76
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1418413
2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[[1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 3119909
(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
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-[(2-hydroxy-5-nitrophenyl)-[(4S)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98151958
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98329085
5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one
CID 3124381
(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
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (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) is (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is YUUCQRGSZMJREY-DNQXCXABSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,23-25H,1-2H3/t23-,24-/m1/s1.
What are the key properties of (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 481.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 1109710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).