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

C20H27BrN4O — CID 56562612

IUPAC4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(CN3CCCCC3C)cc2)c1Br
InChIInChI=1S/C20H27BrN4O/c1-13(2)18-17(21)19(24-23-18)20(26)22-16-9-7-15(8-10-16)12-25-11-5-4-6-14(25)3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNFHMVNZACQASEG-UHFFFAOYSA-N
MW419.37 g/mol
LogP4.92
Rot. Bonds5

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

4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56562612) has the molecular formula C20H27BrN4O and a molecular weight of 419.37 g/mol. Its IUPAC name is 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56562612
Molecular FormulaC20H27BrN4O
Molecular Weight419.37 g/mol
Exact Mass418.14
IUPAC Name4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(CN3CCCCC3C)cc2)c1Br
InChIInChI=1S/C20H27BrN4O/c1-13(2)18-17(21)19(24-23-18)20(26)22-16-9-7-15(8-10-16)12-25-11-5-4-6-14(25)3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyNFHMVNZACQASEG-UHFFFAOYSA-N
XLogP4.92
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 56565687
2-amino-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119946474
1-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-6-oxopyridazine-3-carboxamide
CID 94806275
(2S)-2-amino-3,3-dimethyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 119844945
4-bromo-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564930
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55869873
4-bromo-N-[4-(diethylamino)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560029
4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565345
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55972269
(2R)-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 98784893
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119844976

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56562612) is 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc(CN3CCCCC3C)cc2)c1Br.
What is the InChIKey of 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is NFHMVNZACQASEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O/c1-13(2)18-17(21)19(24-23-18)20(26)22-16-9-7-15(8-10-16)12-25-11-5-4-6-14(25)3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 419.37 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56562612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).