3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C17H16N4O2 — CID 6176577

IUPAC3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C\c3ccco3)[nH]n2)cc1C
InChIInChI=1S/C17H16N4O2/c1-11-5-6-13(8-12(11)2)15-9-16(20-19-15)17(22)21-18-10-14-4-3-7-23-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10-
InChIKeyLXHOXUQIGSERFK-ZDLGFXPLSA-N
MW308.34 g/mol
LogP3.05
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6176577) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6176577
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C\c3ccco3)[nH]n2)cc1C
InChIInChI=1S/C17H16N4O2/c1-11-5-6-13(8-12(11)2)15-9-16(20-19-15)17(22)21-18-10-14-4-3-7-23-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10-
InChIKeyLXHOXUQIGSERFK-ZDLGFXPLSA-N
XLogP3.05
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.05
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

N-(furan-2-ylmethylideneamino)-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 4095176
N-(furan-2-ylmethylideneamino)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760721
N-(furan-2-ylmethylideneamino)-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 828981
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2047519
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891319
3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6877938
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6176577) is 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C\c3ccco3)[nH]n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is LXHOXUQIGSERFK-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-5-6-13(8-12(11)2)15-9-16(20-19-15)17(22)21-18-10-14-4-3-7-23-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b18-10-.
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 3.05, 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-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6176577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).