4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid

C11H18N4O2 — CID 114274527

IUPAC4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CNCCN1CCCC1
InChIInChI=1S/C11H18N4O2/c16-11(17)10-9(8-13-14-10)7-12-3-6-15-4-1-2-5-15/h8,12H,1-7H2,(H,13,14)(H,16,17)
InChIKeyRBQFGYWGBHLKRH-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.29
Rot. Bonds6

About 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid

4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 114274527) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID114274527
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CNCCN1CCCC1
InChIInChI=1S/C11H18N4O2/c16-11(17)10-9(8-13-14-10)7-12-3-6-15-4-1-2-5-15/h8,12H,1-7H2,(H,13,14)(H,16,17)
InChIKeyRBQFGYWGBHLKRH-UHFFFAOYSA-N
XLogP0.29
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
2-piperidin-1-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 61068727
1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
CID 154775293
4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274566
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
N-(1H-imidazol-5-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 62761735
4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274567
4-amino-N-(3-piperidin-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 63102669
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
2-[(2-pyrrolidin-1-ylethylamino)methyl]benzamide
CID 55097569
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932
N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylethanamine
CID 112688761

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid (CID 114274527) is 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CNCCN1CCCC1.
What is the InChIKey of 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is RBQFGYWGBHLKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c16-11(17)10-9(8-13-14-10)7-12-3-6-15-4-1-2-5-15/h8,12H,1-7H2,(H,13,14)(H,16,17).
What are the key properties of 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 114274527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).