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

C18H16ClN3O3 — CID 4152246

IUPAC4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,16,20H,11H2,1H3
InChIKeyRECNITXDQPJVBJ-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.54
Rot. Bonds5

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

4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 4152246) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID4152246
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,16,20H,11H2,1H3
InChIKeyRECNITXDQPJVBJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 4152246) is 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RECNITXDQPJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,16,20H,11H2,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[1-(4-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-[1-(4-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4152246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).