4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C12H11IN4O — CID 1115514

IUPAC4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(C=NNC(=O)c2[nH]ncc2I)cc1
InChIInChI=1S/C12H11IN4O/c1-8-2-4-9(5-3-8)6-14-17-12(18)11-10(13)7-15-16-11/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyTXYLVVIWSDBAJI-UHFFFAOYSA-N
MW354.15 g/mol
LogP2.09
Rot. Bonds3

About 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 1115514) has the molecular formula C12H11IN4O and a molecular weight of 354.15 g/mol. Its IUPAC name is 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID1115514
Molecular FormulaC12H11IN4O
Molecular Weight354.15 g/mol
Exact Mass354.00
IUPAC Name4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(C=NNC(=O)c2[nH]ncc2I)cc1
InChIInChI=1S/C12H11IN4O/c1-8-2-4-9(5-3-8)6-14-17-12(18)11-10(13)7-15-16-11/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyTXYLVVIWSDBAJI-UHFFFAOYSA-N
XLogP2.09
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074
4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 835569
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 136861796
6-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
CID 5370944
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
1-methyl-N-[(4-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 725209
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
N-[(Z)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025710
N-(benzylideneamino)-4-nitro-1H-pyrazole-5-carboxamide
CID 909702
2-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 5405615
N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5392938

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 1115514) is 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1ccc(C=NNC(=O)c2[nH]ncc2I)cc1.
What is the InChIKey of 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is TXYLVVIWSDBAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O/c1-8-2-4-9(5-3-8)6-14-17-12(18)11-10(13)7-15-16-11/h2-7H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 354.15 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1115514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).