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

C18H25BrN4OS — CID 56564994

IUPAC4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC2CCCN(Cc3cccs3)C2)c1Br
InChIInChI=1S/C18H25BrN4OS/c1-12(2)16-15(19)17(22-21-16)18(24)20-9-13-5-3-7-23(10-13)11-14-6-4-8-25-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyGELKXOUKKBNTTP-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.00
Rot. Bonds6

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

4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 56564994) has the molecular formula C18H25BrN4OS and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID56564994
Molecular FormulaC18H25BrN4OS
Molecular Weight425.40 g/mol
Exact Mass424.09
IUPAC Name4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC2CCCN(Cc3cccs3)C2)c1Br
InChIInChI=1S/C18H25BrN4OS/c1-12(2)16-15(19)17(22-21-16)18(24)20-9-13-5-3-7-23(10-13)11-14-6-4-8-25-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyGELKXOUKKBNTTP-UHFFFAOYSA-N
XLogP4.00
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylpiperidin-3-yl)methyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562636
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 120503386
(2S)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307465
(2R)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307464
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
1-methyl-2-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyridine-4-carboxamide
CID 49214790
1-tert-butyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrazole-4-carboxamide
CID 49214504
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 124581557
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]chromene-2-carboxamide
CID 49215023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide (CID 56564994) is 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCC2CCCN(Cc3cccs3)C2)c1Br.
What is the InChIKey of 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is GELKXOUKKBNTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4OS/c1-12(2)16-15(19)17(22-21-16)18(24)20-9-13-5-3-7-23(10-13)11-14-6-4-8-25-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide?
4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propan-2-yl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).