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

C13H22N4O2 — CID 116631422

IUPAC1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCC(CNCc1c(C(=O)O)cnn1C)N1CCCC1
InChIInChI=1S/C13H22N4O2/c1-10(17-5-3-4-6-17)7-14-9-12-11(13(18)19)8-15-16(12)2/h8,10,14H,3-7,9H2,1-2H3,(H,18,19)
InChIKeySGXXCIQDHNMYLT-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.69
Rot. Bonds6

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

1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116631422) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116631422
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
SMILESCC(CNCc1c(C(=O)O)cnn1C)N1CCCC1
InChIInChI=1S/C13H22N4O2/c1-10(17-5-3-4-6-17)7-14-9-12-11(13(18)19)8-15-16(12)2/h8,10,14H,3-7,9H2,1-2H3,(H,18,19)
InChIKeySGXXCIQDHNMYLT-UHFFFAOYSA-N
XLogP0.69
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid
CID 116631379
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631322
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid (CID 116631422) is 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid is CC(CNCc1c(C(=O)O)cnn1C)N1CCCC1.
What is the InChIKey of 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is SGXXCIQDHNMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(17-5-3-4-6-17)7-14-9-12-11(13(18)19)8-15-16(12)2/h8,10,14H,3-7,9H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).