1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol

C27H29ClN4O2S — CID 144897466

IUPAC1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol
SMILESCNc1ccc(C)c(SNCCO)c1.Cc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=O)cc1
InChIInChI=1S/C17H13ClN2O.C10H16N2OS/c1-12-5-7-13(8-6-12)17-14(11-21)10-20(19-17)16-4-2-3-15(18)9-16;1-8-3-4-9(11-2)7-10(8)14-12-5-6-13/h2-11H,1H3;3-4,7,11-13H,5-6H2,1-2H3
InChIKeyNLTLRGUYDGCLTQ-UHFFFAOYSA-N
MW509.08 g/mol
LogP5.94
Rot. Bonds8

About 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol

1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol (PubChem CID 144897466) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol
PubChem CID144897466
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC Name1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol
SMILESCNc1ccc(C)c(SNCCO)c1.Cc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=O)cc1
InChIInChI=1S/C17H13ClN2O.C10H16N2OS/c1-12-5-7-13(8-6-12)17-14(11-21)10-20(19-17)16-4-2-3-15(18)9-16;1-8-3-4-9(11-2)7-10(8)14-12-5-6-13/h2-11H,1H3;3-4,7,11-13H,5-6H2,1-2H3
InChIKeyNLTLRGUYDGCLTQ-UHFFFAOYSA-N
XLogP5.94
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124
1-(3-chlorophenyl)-3-(5-fluoro-3-pyridinyl)pyrazole-4-carbaldehyde
CID 64593870
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
3-(3-chlorophenyl)-1-(2-methylphenyl)pyrazole-4-carbaldehyde
CID 43324136
1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 91871478
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
1-(3-chlorophenyl)-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 43324156
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
1-(3-chlorophenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
CID 63162667
2-[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817765
3-(4-bromothiophen-2-yl)-1-(3-chlorophenyl)pyrazole-4-carbaldehyde
CID 107354799
3-(4-acetylphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 152594279

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol (CID 144897466) is 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol is CNc1ccc(C)c(SNCCO)c1.Cc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=O)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol?
The InChIKey is NLTLRGUYDGCLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O.C10H16N2OS/c1-12-5-7-13(8-6-12)17-14(11-21)10-20(19-17)16-4-2-3-15(18)9-16;1-8-3-4-9(11-2)7-10(8)14-12-5-6-13/h2-11H,1H3;3-4,7,11-13H,5-6H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol?
1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol has a molecular weight of 509.08 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde;2-[[2-methyl-5-(methylamino)phenyl]sulfanylamino]ethanol is sourced from PubChem (CID 144897466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).