3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide

C34H32ClN3O3 — CID 57227443

IUPAC3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
SMILESCCCCCCOc1ccc(Oc2ccc(NC(=O)n3cc(-c4ccccc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C34H32ClN3O3/c1-2-3-4-8-23-40-29-19-21-31(22-20-29)41-30-17-15-28(16-18-30)36-34(39)38-24-32(25-9-6-5-7-10-25)33(37-38)26-11-13-27(35)14-12-26/h5-7,9-22,24H,2-4,8,23H2,1H3,(H,36,39)
InChIKeyFTVCQUQALAUROG-UHFFFAOYSA-N
MW566.10 g/mol
LogP9.70
Rot. Bonds11

About 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide

3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide (PubChem CID 57227443) has the molecular formula C34H32ClN3O3 and a molecular weight of 566.10 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
PubChem CID57227443
Molecular FormulaC34H32ClN3O3
Molecular Weight566.10 g/mol
Exact Mass565.21
IUPAC Name3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
SMILESCCCCCCOc1ccc(Oc2ccc(NC(=O)n3cc(-c4ccccc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1
InChIInChI=1S/C34H32ClN3O3/c1-2-3-4-8-23-40-29-19-21-31(22-20-29)41-30-17-15-28(16-18-30)36-34(39)38-24-32(25-9-6-5-7-10-25)33(37-38)26-11-13-27(35)14-12-26/h5-7,9-22,24H,2-4,8,23H2,1H3,(H,36,39)
InChIKeyFTVCQUQALAUROG-UHFFFAOYSA-N
XLogP9.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57036576
3-(4-chlorophenyl)-4-phenyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
CID 57078314
3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57012967
3-(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57111578
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-[2-(4-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(4-phenoxyphenyl)acetamide
CID 50742930
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide (CID 57227443) is 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide is CCCCCCOc1ccc(Oc2ccc(NC(=O)n3cc(-c4ccccc4)c(-c4ccc(Cl)cc4)n3)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
The InChIKey is FTVCQUQALAUROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O3/c1-2-3-4-8-23-40-29-19-21-31(22-20-29)41-30-17-15-28(16-18-30)36-34(39)38-24-32(25-9-6-5-7-10-25)33(37-38)26-11-13-27(35)14-12-26/h5-7,9-22,24H,2-4,8,23H2,1H3,(H,36,39).
What are the key properties of 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide?
3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide has a molecular weight of 566.10 g/mol, XLogP of 9.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide is sourced from PubChem (CID 57227443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).