5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid

C13H24N4O2 — CID 116632444

IUPAC5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCN(Cc1c(C(=O)O)cnn1C)CC(C)(C)CN
InChIInChI=1S/C13H24N4O2/c1-5-17(9-13(2,3)8-14)7-11-10(12(18)19)6-15-16(11)4/h6H,5,7-9,14H2,1-4H3,(H,18,19)
InChIKeyRFEABGGRMNHUET-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.93
Rot. Bonds7

About 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632444) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632444
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCN(Cc1c(C(=O)O)cnn1C)CC(C)(C)CN
InChIInChI=1S/C13H24N4O2/c1-5-17(9-13(2,3)8-14)7-11-10(12(18)19)6-15-16(11)4/h6H,5,7-9,14H2,1-4H3,(H,18,19)
InChIKeyRFEABGGRMNHUET-UHFFFAOYSA-N
XLogP0.93
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273304
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-ethyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 1075882
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881
5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 61270534
3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 14277911
1-butyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 14277913
1-(1,1-Dimethylethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 14277914
3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 14329434
1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 16777620
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 19622823

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116632444) is 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid is CCN(Cc1c(C(=O)O)cnn1C)CC(C)(C)CN.
What is the InChIKey of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is RFEABGGRMNHUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-5-17(9-13(2,3)8-14)7-11-10(12(18)19)6-15-16(11)4/h6H,5,7-9,14H2,1-4H3,(H,18,19).
What are the key properties of 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).