5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide

C8H12BrN3O — CID 130627865

IUPAC5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)N(C)C(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C8H12BrN3O/c1-5(2)12(3)8(13)6-4-7(9)11-10-6/h4-5H,1-3H3,(H,10,11)
InChIKeyNQRILDZROMNMGJ-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.65
Rot. Bonds2

About 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide

5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 130627865) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID130627865
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)N(C)C(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C8H12BrN3O/c1-5(2)12(3)8(13)6-4-7(9)11-10-6/h4-5H,1-3H3,(H,10,11)
InChIKeyNQRILDZROMNMGJ-UHFFFAOYSA-N
XLogP1.65
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide (CID 130627865) is 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)N(C)C(=O)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is NQRILDZROMNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-5(2)12(3)8(13)6-4-7(9)11-10-6/h4-5H,1-3H3,(H,10,11).
What are the key properties of 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide?
5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 246.11 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130627865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).