5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C15H16Cl2N4O — CID 6863416

IUPAC5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2c(Cl)cccc2Cl)n[nH]1
InChIInChI=1S/C15H16Cl2N4O/c1-15(2,3)13-7-12(19-20-13)14(22)21-18-8-9-10(16)5-4-6-11(9)17/h4-8H,1-3H3,(H,19,20)(H,21,22)/b18-8+
InChIKeyVAZIDJNDWMWYCN-QGMBQPNBSA-N
MW339.23 g/mol
LogP3.78
Rot. Bonds3

About 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6863416) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6863416
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2c(Cl)cccc2Cl)n[nH]1
InChIInChI=1S/C15H16Cl2N4O/c1-15(2,3)13-7-12(19-20-13)14(22)21-18-8-9-10(16)5-4-6-11(9)17/h4-8H,1-3H3,(H,19,20)(H,21,22)/b18-8+
InChIKeyVAZIDJNDWMWYCN-QGMBQPNBSA-N
XLogP3.78
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.78
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

5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5344234
5-tert-butyl-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 5332549
5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 135578679
5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412739
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
5-tert-butyl-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5499090
5-tert-butyl-N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 1270564
5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5345393
5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 44722262

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6863416) is 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2c(Cl)cccc2Cl)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is VAZIDJNDWMWYCN-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H16Cl2N4O/c1-15(2,3)13-7-12(19-20-13)14(22)21-18-8-9-10(16)5-4-6-11(9)17/h4-8H,1-3H3,(H,19,20)(H,21,22)/b18-8+.
What are the key properties of 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 339.23 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6863416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).