1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C12H17BrN4O3 — CID 122016380

IUPAC1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cc(Br)c(CNC(=O)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C12H17BrN4O3/c1-16-7-9(13)10(15-16)5-14-12(20)17-4-2-3-8(6-17)11(18)19/h7-8H,2-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyWDAGWTYSXFGQGX-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.19
Rot. Bonds3

About 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122016380) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122016380
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cc(Br)c(CNC(=O)N2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C12H17BrN4O3/c1-16-7-9(13)10(15-16)5-14-12(20)17-4-2-3-8(6-17)11(18)19/h7-8H,2-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyWDAGWTYSXFGQGX-UHFFFAOYSA-N
XLogP1.19
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-3-cyclopentylpyrrolidine-1-carboxamide
CID 128854687
1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122007451
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120963
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015374
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43535289
(3R)-1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120044
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122016380) is 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is Cn1cc(Br)c(CNC(=O)N2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is WDAGWTYSXFGQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-16-7-9(13)10(15-16)5-14-12(20)17-4-2-3-8(6-17)11(18)19/h7-8H,2-6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122016380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).