3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide

C17H21Cl2N3O — CID 78893100

IUPAC3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C17H21Cl2N3O/c1-17(2,3)15-9-14(22(5)20-15)16(23)21(4)10-11-6-7-12(18)13(19)8-11/h6-9H,10H2,1-5H3
InChIKeyBQOKAFSDXMPVBE-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.30
Rot. Bonds3

About 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide

3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 78893100) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
PubChem CID78893100
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C17H21Cl2N3O/c1-17(2,3)15-9-14(22(5)20-15)16(23)21(4)10-11-6-7-12(18)13(19)8-11/h6-9H,10H2,1-5H3
InChIKeyBQOKAFSDXMPVBE-UHFFFAOYSA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide (CID 78893100) is 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is BQOKAFSDXMPVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-17(2,3)15-9-14(22(5)20-15)16(23)21(4)10-11-6-7-12(18)13(19)8-11/h6-9H,10H2,1-5H3.
What are the key properties of 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide?
3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 354.28 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3,4-dichlorophenyl)methyl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 78893100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).