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

C18H18N4O3S — CID 2047569

IUPACN-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2cc(-c3cccs3)[nH]n2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-3-25-15-7-6-12(9-16(15)24-2)11-19-22-18(23)14-10-13(20-21-14)17-5-4-8-26-17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZAMAQPPQKKJMEB-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.31
Rot. Bonds7

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

N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 2047569) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID2047569
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2cc(-c3cccs3)[nH]n2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-3-25-15-7-6-12(9-16(15)24-2)11-19-22-18(23)14-10-13(20-21-14)17-5-4-8-26-17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZAMAQPPQKKJMEB-UHFFFAOYSA-N
XLogP3.31
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525656
5-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185019
5-thiophen-2-yl-N-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 3385609
N-[(3-hydroxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2048137
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525677
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402665
N-[(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 761333
N-[(Z)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402476
N-[(E)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6888654
4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 761739
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 950063

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 2047569) is N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is CCOc1ccc(C=NNC(=O)c2cc(-c3cccs3)[nH]n2)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is ZAMAQPPQKKJMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-3-25-15-7-6-12(9-16(15)24-2)11-19-22-18(23)14-10-13(20-21-14)17-5-4-8-26-17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 2047569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).