5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one

C18H16N4O5 — CID 71814704

IUPAC5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O5/c1-12-17(18(23)21(19-12)14-7-3-2-4-8-14)16(11-20(24)25)13-6-5-9-15(10-13)22(26)27/h2-10,16,19H,11H2,1H3/t16-/m1/s1
InChIKeyNGXXYLLNYOCFNV-MRXNPFEDSA-N
MW368.35 g/mol
LogP2.79
Rot. Bonds6

About 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 71814704) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID71814704
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O5/c1-12-17(18(23)21(19-12)14-7-3-2-4-8-14)16(11-20(24)25)13-6-5-9-15(10-13)22(26)27/h2-10,16,19H,11H2,1H3/t16-/m1/s1
InChIKeyNGXXYLLNYOCFNV-MRXNPFEDSA-N
XLogP2.79
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19578633
4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 992969
(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
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
4-[(3-bromo-2-hydroxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883943
4-[[4-(dimethylamino)-3-nitrophenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50885626
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966716

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one (CID 71814704) is 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is NGXXYLLNYOCFNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-12-17(18(23)21(19-12)14-7-3-2-4-8-14)16(11-20(24)25)13-6-5-9-15(10-13)22(26)27/h2-10,16,19H,11H2,1H3/t16-/m1/s1.
What are the key properties of 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 368.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 71814704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).