N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C11H18N4O — CID 5411186

IUPACN-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C)[nH]n1)C(C)(C)C
InChIInChI=1S/C11H18N4O/c1-7-6-9(14-12-7)10(16)15-13-8(2)11(3,4)5/h6H,1-5H3,(H,12,14)(H,15,16)/b13-8+
InChIKeyRRCQXKXYASCIBU-MDWZMJQESA-N
MW222.29 g/mol
LogP1.87
Rot. Bonds2

About N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 5411186) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID5411186
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC NameN-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C)[nH]n1)C(C)(C)C
InChIInChI=1S/C11H18N4O/c1-7-6-9(14-12-7)10(16)15-13-8(2)11(3,4)5/h6H,1-5H3,(H,12,14)(H,15,16)/b13-8+
InChIKeyRRCQXKXYASCIBU-MDWZMJQESA-N
XLogP1.87
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
3-Methyl-1H-pyrazole-5-carboxamide
CID 15920410
1-N',6-N'-bis(5-methyl-1H-pyrazole-3-carbonyl)hexanedihydrazide
CID 3689609
3-tert-butyl-1H-pyrazole-5-carbohydrazide
CID 718956
3-methyl-N'-(3-methylcyclohexylidene)-1H-pyrazole-5-carbohydrazide
CID 5997967
N'-(3,3-dimethyl-5-oxocyclohexylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 7278032
N'-(2-ethylcyclopentylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 11839029
5-tert-Butyl-1H-pyrazole-3-carbaldehyde
CID 23157265
1H-pyrazole-3,5-dicarboxamide
CID 54569038
5-(chloromethyl)-1H-pyrazole-3-carboxamide
CID 44372992
5-(iodomethyl)-1H-pyrazole-3-carboxamide
CID 44373149
5-(Trifluoromethyl)pyrazole-3-carboxamide
CID 21990846

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 5411186) is N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(C)[nH]n1)C(C)(C)C.
What is the InChIKey of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is RRCQXKXYASCIBU-MDWZMJQESA-N. The full InChI is InChI=1S/C11H18N4O/c1-7-6-9(14-12-7)10(16)15-13-8(2)11(3,4)5/h6H,1-5H3,(H,12,14)(H,15,16)/b13-8+.
What are the key properties of N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 222.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,3-dimethylbutan-2-ylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5411186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).