4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H22BrN3O — CID 56560954

IUPAC4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H22BrN3O/c1-11(2)15-14(18)16(21-20-15)17(22)19-12(3)9-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySTLNFTOBKMYFDF-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.05
Rot. Bonds6

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

4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56560954) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56560954
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H22BrN3O/c1-11(2)15-14(18)16(21-20-15)17(22)19-12(3)9-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySTLNFTOBKMYFDF-UHFFFAOYSA-N
XLogP4.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-4-(4-bromophenyl)butan-2-yl]-1H-indazole-3-carboxamide
CID 52734946
4-amino-N-(1-phenylpropan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 63010551
4-bromo-5-propan-2-yl-N-(2,2,2-trifluoro-1-phenylethyl)-1H-pyrazole-3-carboxamide
CID 56583007
(2R)-2-bromo-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 51660002
N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636
3-amino-N-[(2R)-4-phenylbutan-2-yl]pyrazine-2-carboxamide
CID 30138259
4-amino-N-(4-phenylbutan-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 55090938
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
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-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56560954) is 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(CCc1ccccc1)NC(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is STLNFTOBKMYFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-11(2)15-14(18)16(21-20-15)17(22)19-12(3)9-10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 364.29 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56560954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).