4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H24BrN3O2 — CID 56566997

IUPAC4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)COc1ccccc1CNC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C18H24BrN3O2/c1-11(2)10-24-14-8-6-5-7-13(14)9-20-18(23)17-15(19)16(12(3)4)21-22-17/h5-8,11-12H,9-10H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyIINOFYLOBQBZFI-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.26
Rot. Bonds7

About 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56566997) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56566997
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)COc1ccccc1CNC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C18H24BrN3O2/c1-11(2)10-24-14-8-6-5-7-13(14)9-20-18(23)17-15(19)16(12(3)4)21-22-17/h5-8,11-12H,9-10H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyIINOFYLOBQBZFI-UHFFFAOYSA-N
XLogP4.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564949
4-amino-N-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076883
4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560077
4-bromo-5-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-pyrazole-3-carboxamide
CID 56563614
2-amino-2-(4-methylphenyl)-N-[[2-(2-methylpropoxy)phenyl]methyl]acetamide
CID 120667659
4-bromo-N-(2-butoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566879
1,1-diethyl-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
CID 60562621
4-bromo-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 86897012
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567119
4-bromo-N-[3-(4-fluorophenoxy)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564910
4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560954
4-bromo-N-[2-[(2-chlorobenzoyl)amino]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563429

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56566997) is 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)COc1ccccc1CNC(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is IINOFYLOBQBZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-11(2)10-24-14-8-6-5-7-13(14)9-20-18(23)17-15(19)16(12(3)4)21-22-17/h5-8,11-12H,9-10H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 394.31 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56566997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).