2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

C21H18ClN3O3 — CID 135417543

IUPAC2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1[nH]nc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3/c1-12-20(13-4-6-15(22)7-5-13)21(25-24-12)23-11-16-17(26)9-14(10-18(16)27)19-3-2-8-28-19/h2-8,11,14,26H,9-10H2,1H3,(H,24,25)/b23-11+
InChIKeyBALQQPHMEFFWLZ-FOKLQQMPSA-N
MW395.85 g/mol
LogP5.29
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135417543) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135417543
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1[nH]nc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3/c1-12-20(13-4-6-15(22)7-5-13)21(25-24-12)23-11-16-17(26)9-14(10-18(16)27)19-3-2-8-28-19/h2-8,11,14,26H,9-10H2,1H3,(H,24,25)/b23-11+
InChIKeyBALQQPHMEFFWLZ-FOKLQQMPSA-N
XLogP5.29
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.85
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135417543) is 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is Cc1[nH]nc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is BALQQPHMEFFWLZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-12-20(13-4-6-15(22)7-5-13)21(25-24-12)23-11-16-17(26)9-14(10-18(16)27)19-3-2-8-28-19/h2-8,11,14,26H,9-10H2,1H3,(H,24,25)/b23-11+.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 395.85 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135417543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).