4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H16ClN3O3 — CID 1189539

IUPAC4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-8-3-2-4-9-15)16(11-21(24)25)13-6-5-7-14(19)10-13/h2-10,16,20H,11H2,1H3/t16-/m1/s1
InChIKeyYEQWWJWXIVFGJC-MRXNPFEDSA-N
MW357.80 g/mol
LogP3.54
Rot. Bonds5

About 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 1189539) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID1189539
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-8-3-2-4-9-15)16(11-21(24)25)13-6-5-7-14(19)10-13/h2-10,16,20H,11H2,1H3/t16-/m1/s1
InChIKeyYEQWWJWXIVFGJC-MRXNPFEDSA-N
XLogP3.54
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 992969
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 139229936
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
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
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-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19577974

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 1189539) is 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is YEQWWJWXIVFGJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-8-3-2-4-9-15)16(11-21(24)25)13-6-5-7-14(19)10-13/h2-10,16,20H,11H2,1H3/t16-/m1/s1.
What are the key properties of 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 357.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 1189539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).