5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C13H22N4O3 — CID 106618118

IUPAC5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN(CCO)CC1CCCN1
InChIInChI=1S/C13H22N4O3/c1-16-12(11(7-15-16)13(19)20)9-17(5-6-18)8-10-3-2-4-14-10/h7,10,14,18H,2-6,8-9H2,1H3,(H,19,20)
InChIKeyWDJKXXHOOPOSRG-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.34
Rot. Bonds7

About 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 106618118) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID106618118
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN(CCO)CC1CCCN1
InChIInChI=1S/C13H22N4O3/c1-16-12(11(7-15-16)13(19)20)9-17(5-6-18)8-10-3-2-4-14-10/h7,10,14,18H,2-6,8-9H2,1H3,(H,19,20)
InChIKeyWDJKXXHOOPOSRG-UHFFFAOYSA-N
XLogP-0.34
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-5-[[piperidin-3-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 106640733
1-methyl-5-[[piperidin-4-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632449
4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
CID 106617921
2-[(4-methyl-1,2,4-triazol-3-yl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106618380
5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
CID 106618138
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632447
1-methyl-5-[[piperidin-3-yl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632376
2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 106618351
2-[(5-bromo-3-pyridinyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606967
1,5-dimethyl-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 106611340
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 106618118) is 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN(CCO)CC1CCCN1.
What is the InChIKey of 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is WDJKXXHOOPOSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-16-12(11(7-15-16)13(19)20)9-17(5-6-18)8-10-3-2-4-14-10/h7,10,14,18H,2-6,8-9H2,1H3,(H,19,20).
What are the key properties of 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 106618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).