(4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one

C13H14ClN3O — CID 5446030

IUPAC(4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N(C)C
InChIInChI=1S/C13H14ClN3O/c1-9-12(8-16(2)3)13(18)17(15-9)11-6-4-10(14)5-7-11/h4-8H,1-3H3/b12-8-
InChIKeyYOBDSBYHQPBQQR-WQLSENKSSA-N
MW263.73 g/mol
LogP2.51
Rot. Bonds2

About (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one

(4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one (PubChem CID 5446030) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
PubChem CID5446030
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name(4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N(C)C
InChIInChI=1S/C13H14ClN3O/c1-9-12(8-16(2)3)13(18)17(15-9)11-6-4-10(14)5-7-11/h4-8H,1-3H3/b12-8-
InChIKeyYOBDSBYHQPBQQR-WQLSENKSSA-N
XLogP2.51
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one (CID 5446030) is (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N(C)C.
What is the InChIKey of (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
The InChIKey is YOBDSBYHQPBQQR-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-12(8-16(2)3)13(18)17(15-9)11-6-4-10(14)5-7-11/h4-8H,1-3H3/b12-8-.
What are the key properties of (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
(4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one has a molecular weight of 263.73 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chlorophenyl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one is sourced from PubChem (CID 5446030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).