4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide

C12H20BrN3O2 — CID 111543229

IUPAC4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)N(C)CC(C)(C)O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-7(2)9-8(13)10(15-14-9)11(17)16(5)6-12(3,4)18/h7,18H,6H2,1-5H3,(H,14,15)
InChIKeyBEOLXGIMXCSCTD-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.14
Rot. Bonds4

About 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 111543229) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID111543229
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)N(C)CC(C)(C)O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-7(2)9-8(13)10(15-14-9)11(17)16(5)6-12(3,4)18/h7,18H,6H2,1-5H3,(H,14,15)
InChIKeyBEOLXGIMXCSCTD-UHFFFAOYSA-N
XLogP2.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 111543229) is 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)N(C)CC(C)(C)O)c1Br.
What is the InChIKey of 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is BEOLXGIMXCSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-7(2)9-8(13)10(15-14-9)11(17)16(5)6-12(3,4)18/h7,18H,6H2,1-5H3,(H,14,15).
What are the key properties of 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 318.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 111543229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).