3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C17H16N4O2S — CID 2042043

IUPAC3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=Cc3sccc3C)[nH]n2)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-7-8-24-16(11)10-18-21-17(22)15-9-14(19-20-15)12-3-5-13(23-2)6-4-12/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyAZEBCUCYUIYEMV-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.22
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 2042043) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID2042043
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=Cc3sccc3C)[nH]n2)cc1
InChIInChI=1S/C17H16N4O2S/c1-11-7-8-24-16(11)10-18-21-17(22)15-9-14(19-20-15)12-3-5-13(23-2)6-4-12/h3-10H,1-2H3,(H,19,20)(H,21,22)
InChIKeyAZEBCUCYUIYEMV-UHFFFAOYSA-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

3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
3-(4-methoxyphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5412743
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(5-fluorothiophen-2-yl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171130813
3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 702649
3-(4-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2048431
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-(furan-2-ylmethylideneamino)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760721
N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890815
3-(4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047300
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890832
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3832330

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 2042043) is 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NN=Cc3sccc3C)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is AZEBCUCYUIYEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-7-8-24-16(11)10-18-21-17(22)15-9-14(19-20-15)12-3-5-13(23-2)6-4-12/h3-10H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-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)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2042043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).