N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide

C13H18N4O2 — CID 7278032

IUPACN-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)n[nH]1
InChIInChI=1S/C13H18N4O2/c1-8-4-11(16-14-8)12(19)17-15-9-5-10(18)7-13(2,3)6-9/h4H,5-7H2,1-3H3,(H,14,16)(H,17,19)/b15-9+
InChIKeyVTUWAQJCENPLAI-OQLLNIDSSA-N
MW262.31 g/mol
LogP1.58
Rot. Bonds2

About N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 7278032) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID7278032
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)n[nH]1
InChIInChI=1S/C13H18N4O2/c1-8-4-11(16-14-8)12(19)17-15-9-5-10(18)7-13(2,3)6-9/h4H,5-7H2,1-3H3,(H,14,16)(H,17,19)/b15-9+
InChIKeyVTUWAQJCENPLAI-OQLLNIDSSA-N
XLogP1.58
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.58
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-methyl-1H-pyrazole-5-carbohydrazide
CID 737234
5-Adamantan-1-yl-2H-pyrazole-3-carboxylic acid hydrazide
CID 2868037
3-tert-butyl-1H-pyrazole-5-carbohydrazide
CID 718956
3-methyl-N'-(1,2,2-trimethylpropylidene)-1H-pyrazole-5-carbohydrazide
CID 5411186
3-methyl-N'-(3-methylcyclohexylidene)-1H-pyrazole-5-carbohydrazide
CID 5997967
N'-[1-(1-adamantyl)ethylidene]-3-tert-butyl-1H-pyrazole-5-carbohydrazide
CID 9593092
N'-(2-ethylcyclopentylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 11839029
2,2-dimethyl-1-(3-propanoyl-1H-pyrazol-5-yl)propan-1-one
CID 134909984
1-(3-acetyl-1H-pyrazol-5-yl)-2,2-dimethylpropan-1-one
CID 134975419
N'-(4-ethylcyclohexylidene)-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 4772507
3-tert-butyl-N'-cyclopentylidene-1H-pyrazole-5-carbohydrazide
CID 762204
5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide
CID 820044

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide (CID 7278032) is N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)n[nH]1.
What is the InChIKey of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is VTUWAQJCENPLAI-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8-4-11(16-14-8)12(19)17-15-9-5-10(18)7-13(2,3)6-9/h4H,5-7H2,1-3H3,(H,14,16)(H,17,19)/b15-9+.
What are the key properties of N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 7278032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).