4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one

C18H17ClN4O — CID 137073523

IUPAC4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(C=NNc3ccccc3Cl)c2=O)c1
InChIInChI=1S/C18H17ClN4O/c1-12-6-5-7-14(10-12)23-18(24)15(13(2)22-23)11-20-21-17-9-4-3-8-16(17)19/h3-11,21-22H,1-2H3
InChIKeyNWNVFXDPNRCFAV-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.88
Rot. Bonds4

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

4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 137073523) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID137073523
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(C=NNc3ccccc3Cl)c2=O)c1
InChIInChI=1S/C18H17ClN4O/c1-12-6-5-7-14(10-12)23-18(24)15(13(2)22-23)11-20-21-17-9-4-3-8-16(17)19/h3-11,21-22H,1-2H3
InChIKeyNWNVFXDPNRCFAV-UHFFFAOYSA-N
XLogP3.88
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 137073523) is 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is Cc1cccc(-n2[nH]c(C)c(C=NNc3ccccc3Cl)c2=O)c1.
What is the InChIKey of 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is NWNVFXDPNRCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12-6-5-7-14(10-12)23-18(24)15(13(2)22-23)11-20-21-17-9-4-3-8-16(17)19/h3-11,21-22H,1-2H3.
What are the key properties of 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one?
4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 340.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)hydrazinylidene]methyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137073523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).