5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid

C13H21N3O3 — CID 116631322

IUPAC5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCC1CCCC1CO
InChIInChI=1S/C13H21N3O3/c1-16-12(11(6-15-16)13(18)19)7-14-5-9-3-2-4-10(9)8-17/h6,9-10,14,17H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyZKHHMOQJBYWHLB-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.62
Rot. Bonds6

About 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631322) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631322
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCC1CCCC1CO
InChIInChI=1S/C13H21N3O3/c1-16-12(11(6-15-16)13(18)19)7-14-5-9-3-2-4-10(9)8-17/h6,9-10,14,17H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyZKHHMOQJBYWHLB-UHFFFAOYSA-N
XLogP0.62
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106361012
5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631025
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
1-methyl-5-[[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631301
5-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631342
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631118
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631322) is 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCC1CCCC1CO.
What is the InChIKey of 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZKHHMOQJBYWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-16-12(11(6-15-16)13(18)19)7-14-5-9-3-2-4-10(9)8-17/h6,9-10,14,17H,2-5,7-8H2,1H3,(H,18,19).
What are the key properties of 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).