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

C15H18BrN3O3S — CID 56567227

IUPAC4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c1Br
InChIInChI=1S/C15H18BrN3O3S/c1-9(2)13-12(16)14(19-18-13)15(20)17-8-10-4-6-11(7-5-10)23(3,21)22/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKMMUOZFOYQIFLT-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.63
Rot. Bonds5

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

4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56567227) has the molecular formula C15H18BrN3O3S and a molecular weight of 400.30 g/mol. Its IUPAC name is 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56567227
Molecular FormulaC15H18BrN3O3S
Molecular Weight400.30 g/mol
Exact Mass399.03
IUPAC Name4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c1Br
InChIInChI=1S/C15H18BrN3O3S/c1-9(2)13-12(16)14(19-18-13)15(20)17-8-10-4-6-11(7-5-10)23(3,21)22/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKMMUOZFOYQIFLT-UHFFFAOYSA-N
XLogP2.63
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560231
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567426
4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564776
4-bromo-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 86897012
4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565345
4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560077
4-amino-N-[(3-bromophenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076742
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562693
5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617105

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56567227) is 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c1Br.
What is the InChIKey of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is KMMUOZFOYQIFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3S/c1-9(2)13-12(16)14(19-18-13)15(20)17-8-10-4-6-11(7-5-10)23(3,21)22/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 400.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56567227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).