4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide

C13H22BrN3O — CID 19575677

IUPAC4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCCC(C)N(C(=O)c1nn(C)cc1Br)C(C)CC
InChIInChI=1S/C13H22BrN3O/c1-6-9(3)17(10(4)7-2)13(18)12-11(14)8-16(5)15-12/h8-10H,6-7H2,1-5H3
InChIKeyXOYCPYJCULUQDJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.22
Rot. Bonds5

About 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide

4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide (PubChem CID 19575677) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide
PubChem CID19575677
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide
SMILESCCC(C)N(C(=O)c1nn(C)cc1Br)C(C)CC
InChIInChI=1S/C13H22BrN3O/c1-6-9(3)17(10(4)7-2)13(18)12-11(14)8-16(5)15-12/h8-10H,6-7H2,1-5H3
InChIKeyXOYCPYJCULUQDJ-UHFFFAOYSA-N
XLogP3.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide (CID 19575677) is 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide is CCC(C)N(C(=O)c1nn(C)cc1Br)C(C)CC.
What is the InChIKey of 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide?
The InChIKey is XOYCPYJCULUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-6-9(3)17(10(4)7-2)13(18)12-11(14)8-16(5)15-12/h8-10H,6-7H2,1-5H3.
What are the key properties of 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide?
4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-di(butan-2-yl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19575677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).