(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one

C18H12ClN3O4 — CID 5467425

IUPAC(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3/b16-10+
InChIKeyPHGBHGYNMWDPPU-MHWRWJLKSA-N
MW369.76 g/mol
LogP3.69
Rot. Bonds3

About (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one

(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (PubChem CID 5467425) has the molecular formula C18H12ClN3O4 and a molecular weight of 369.76 g/mol. Its IUPAC name is (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
PubChem CID5467425
Molecular FormulaC18H12ClN3O4
Molecular Weight369.76 g/mol
Exact Mass369.05
IUPAC Name(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3/b16-10+
InChIKeyPHGBHGYNMWDPPU-MHWRWJLKSA-N
XLogP3.69
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one (CID 5467425) is (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
The InChIKey is PHGBHGYNMWDPPU-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12ClN3O4/c1-11-16(10-12-3-2-4-15(9-12)22(25)26)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10H,1H3/b16-10+.
What are the key properties of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one?
(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one has a molecular weight of 369.76 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5467425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).