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

C21H29BrN4O — CID 56565345

IUPAC4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)c3n[nH]c(C(C)C)c3Br)cc2)C1
InChIInChI=1S/C21H29BrN4O/c1-14(2)19-18(22)20(25-24-19)21(27)23-11-16-6-8-17(9-7-16)13-26-10-4-5-15(3)12-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyGBORCYIWWHLUEV-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.46
Rot. Bonds6

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

4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56565345) has the molecular formula C21H29BrN4O and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56565345
Molecular FormulaC21H29BrN4O
Molecular Weight433.39 g/mol
Exact Mass432.15
IUPAC Name4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)c3n[nH]c(C(C)C)c3Br)cc2)C1
InChIInChI=1S/C21H29BrN4O/c1-14(2)19-18(22)20(25-24-19)21(27)23-11-16-6-8-17(9-7-16)13-26-10-4-5-15(3)12-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyGBORCYIWWHLUEV-UHFFFAOYSA-N
XLogP4.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 94023972
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
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3-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55705156
4-bromo-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56565345) is 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC1CCCN(Cc2ccc(CNC(=O)c3n[nH]c(C(C)C)c3Br)cc2)C1.
What is the InChIKey of 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is GBORCYIWWHLUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O/c1-14(2)19-18(22)20(25-24-19)21(27)23-11-16-6-8-17(9-7-16)13-26-10-4-5-15(3)12-26/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56565345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).