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

C14H23BrN4O3S — CID 56564835

IUPAC4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)c1Br
InChIInChI=1S/C14H23BrN4O3S/c1-9(2)12-11(15)13(18-17-12)14(20)16-8-10-4-6-19(7-5-10)23(3,21)22/h9-10H,4-8H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyOQNHIMCVZZZOJR-UHFFFAOYSA-N
MW407.33 g/mol
LogP1.70
Rot. Bonds5

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

4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564835) has the molecular formula C14H23BrN4O3S and a molecular weight of 407.33 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56564835
Molecular FormulaC14H23BrN4O3S
Molecular Weight407.33 g/mol
Exact Mass406.07
IUPAC Name4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)c1Br
InChIInChI=1S/C14H23BrN4O3S/c1-9(2)12-11(15)13(18-17-12)14(20)16-8-10-4-6-19(7-5-10)23(3,21)22/h9-10H,4-8H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyOQNHIMCVZZZOJR-UHFFFAOYSA-N
XLogP1.70
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636
4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 56564994
4-bromo-5-propan-2-yl-N-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide
CID 119452554
4-bromo-5-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-1H-pyrazole-3-carboxamide
CID 119536441
4-bromo-5-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119536440
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567227
N-[(1-methylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990361
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyrazol-1-ylbenzamide
CID 99320484
4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565279
N-[[1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712327
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 111445713

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564835) is 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)c1Br.
What is the InChIKey of 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is OQNHIMCVZZZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O3S/c1-9(2)12-11(15)13(18-17-12)14(20)16-8-10-4-6-19(7-5-10)23(3,21)22/h9-10H,4-8H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).