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

C18H18N4OS — CID 6890947

IUPAC3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1C
InChIInChI=1S/C18H18N4OS/c1-11-4-5-14(8-13(11)3)15-9-16(21-20-15)18(23)22-19-10-17-12(2)6-7-24-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyKSPYPZMQDZQWSD-VXLYETTFSA-N
MW338.44 g/mol
LogP3.83
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6890947) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6890947
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1C
InChIInChI=1S/C18H18N4OS/c1-11-4-5-14(8-13(11)3)15-9-16(21-20-15)18(23)22-19-10-17-12(2)6-7-24-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyKSPYPZMQDZQWSD-VXLYETTFSA-N
XLogP3.83
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2042043
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891319
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2047519
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6176577
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6043949
N-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 4234086
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135683458
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135606370

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6890947) is 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is KSPYPZMQDZQWSD-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11-4-5-14(8-13(11)3)15-9-16(21-20-15)18(23)22-19-10-17-12(2)6-7-24-17/h4-10H,1-3H3,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6890947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).