3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C17H16N4O2S — CID 5410247

IUPAC3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(C(=O)N/N=C\c3cccs3)c2C)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-15(12-5-7-13(23-2)8-6-12)19-20-16(11)17(22)21-18-10-14-4-3-9-24-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10-
InChIKeyWSRIVCMPTCADGW-ZDLGFXPLSA-N
MW340.41 g/mol
LogP3.22
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5410247) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5410247
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(C(=O)N/N=C\c3cccs3)c2C)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-15(12-5-7-13(23-2)8-6-12)19-20-16(11)17(22)21-18-10-14-4-3-9-24-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10-
InChIKeyWSRIVCMPTCADGW-ZDLGFXPLSA-N
XLogP3.22
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 775814
3-(4-methoxyphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5412743
3-(4-methoxyphenyl)-4-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1051316
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 135679597
3-(4-ethoxyphenyl)-4-methyl-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 950350
3-(4-ethoxyphenyl)-4-methyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6864672
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 136913822
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 135704390
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6000038
2-(4-methoxyanilino)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5427947
N-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6888323
N-[(4-chlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 761031

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 5410247) is 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(-c2n[nH]c(C(=O)N/N=C\c3cccs3)c2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is WSRIVCMPTCADGW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-15(12-5-7-13(23-2)8-6-12)19-20-16(11)17(22)21-18-10-14-4-3-9-24-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10-.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5410247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).