3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide

C23H28N4O2S — CID 3542747

IUPAC3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCOc1ccc(-c2cc(C(=O)NN=Cc3cccs3)[nH]n2)cc1
InChIInChI=1S/C23H28N4O2S/c1-2-3-4-5-6-7-14-29-19-12-10-18(11-13-19)21-16-22(26-25-21)23(28)27-24-17-20-9-8-15-30-20/h8-13,15-17H,2-7,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyJIIROFVMDQCKJP-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.64
Rot. Bonds12

About 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide

3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide (PubChem CID 3542747) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
PubChem CID3542747
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCOc1ccc(-c2cc(C(=O)NN=Cc3cccs3)[nH]n2)cc1
InChIInChI=1S/C23H28N4O2S/c1-2-3-4-5-6-7-14-29-19-12-10-18(11-13-19)21-16-22(26-25-21)23(28)27-24-17-20-9-8-15-30-20/h8-13,15-17H,2-7,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyJIIROFVMDQCKJP-UHFFFAOYSA-N
XLogP5.64
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5412743
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3883803
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6017149
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641968
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
3-(3,4-dichlorophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6888134
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
3-(1-methylpyrrol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5345439

Frequently Asked Questions

What is the IUPAC name of 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide (CID 3542747) is 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide is CCCCCCCCOc1ccc(-c2cc(C(=O)NN=Cc3cccs3)[nH]n2)cc1.
What is the InChIKey of 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The InChIKey is JIIROFVMDQCKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-3-4-5-6-7-14-29-19-12-10-18(11-13-19)21-16-22(26-25-21)23(28)27-24-17-20-9-8-15-30-20/h8-13,15-17H,2-7,14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octoxyphenyl)-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3542747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).