4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide

C16H14N4OS — CID 775814

IUPAC4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCc1c(-c2ccccc2)n[nH]c1C(=O)NN=Cc1cccs1
InChIInChI=1S/C16H14N4OS/c1-11-14(12-6-3-2-4-7-12)18-19-15(11)16(21)20-17-10-13-8-5-9-22-13/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyFLYYXQQKKDWWGB-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.21
Rot. Bonds4

About 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide

4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide (PubChem CID 775814) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
PubChem CID775814
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCc1c(-c2ccccc2)n[nH]c1C(=O)NN=Cc1cccs1
InChIInChI=1S/C16H14N4OS/c1-11-14(12-6-3-2-4-7-12)18-19-15(11)16(21)20-17-10-13-8-5-9-22-13/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyFLYYXQQKKDWWGB-UHFFFAOYSA-N
XLogP3.21
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.21
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)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5410247
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 135704390
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6000038
N-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6888323
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6863444
N-[(4-chlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 761031
6-oxo-3,4-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyridazine-5-carboxamide
CID 6871117
4-methyl-3-phenyl-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 3491644
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 5402486
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 136913822
1,3-diphenyl-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-4-carboxamide
CID 7929589
N-(thiophen-2-ylmethylideneamino)pyridine-2-carboxamide
CID 760257

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide (CID 775814) is 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide is Cc1c(-c2ccccc2)n[nH]c1C(=O)NN=Cc1cccs1.
What is the InChIKey of 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The InChIKey is FLYYXQQKKDWWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-11-14(12-6-3-2-4-7-12)18-19-15(11)16(21)20-17-10-13-8-5-9-22-13/h2-10H,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-N-(thiophen-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 775814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).