(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C13H20N4O3 — CID 103955881

IUPAC(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-9-11(7-16(2)15-9)6-14-13(20)17-5-3-4-10(8-17)12(18)19/h7,10H,3-6,8H2,1-2H3,(H,14,20)(H,18,19)/t10-/m0/s1
InChIKeyONXKOBQEMSOPAW-JTQLQIEISA-N
MW280.33 g/mol
LogP0.73
Rot. Bonds3

About (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 103955881) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID103955881
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-9-11(7-16(2)15-9)6-14-13(20)17-5-3-4-10(8-17)12(18)19/h7,10H,3-6,8H2,1-2H3,(H,14,20)(H,18,19)/t10-/m0/s1
InChIKeyONXKOBQEMSOPAW-JTQLQIEISA-N
XLogP0.73
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122007451
1-[(4-bromo-1-methylpyrazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122016380
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120963
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115991358
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 56880438
1-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122006136
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106037474
1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
3-cyclopropyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 126806353

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 103955881) is (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid is Cc1nn(C)cc1CNC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ONXKOBQEMSOPAW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-11(7-16(2)15-9)6-14-13(20)17-5-3-4-10(8-17)12(18)19/h7,10H,3-6,8H2,1-2H3,(H,14,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 103955881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).