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

C18H18N4O2S — CID 1128578

IUPACN-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2cc(-c3ccc(C)s3)[nH]n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-3-24-14-7-5-13(6-8-14)11-19-22-18(23)16-10-15(20-21-16)17-9-4-12(2)25-17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPBDYXFKHYGCYSZ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.61
Rot. Bonds6

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

N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 1128578) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID1128578
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCCOc1ccc(C=NNC(=O)c2cc(-c3ccc(C)s3)[nH]n2)cc1
InChIInChI=1S/C18H18N4O2S/c1-3-24-14-7-5-13(6-8-14)11-19-22-18(23)16-10-15(20-21-16)17-9-4-12(2)25-17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPBDYXFKHYGCYSZ-UHFFFAOYSA-N
XLogP3.61
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.61
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

5-(5-bromothiophen-2-yl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185528
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
N-[(E)-(4-methylphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 6057925
N-[(4-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 687758
N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 686589
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5445597
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
5-(5-bromothiophen-2-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 6309070
5-(5-methylthiophen-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 6869532
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525617
5-(5-bromothiophen-2-yl)-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128622
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 136791795

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 1128578) is N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is CCOc1ccc(C=NNC(=O)c2cc(-c3ccc(C)s3)[nH]n2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is PBDYXFKHYGCYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-24-14-7-5-13(6-8-14)11-19-22-18(23)16-10-15(20-21-16)17-9-4-12(2)25-17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1128578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).