5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid

C9H15N3O2 — CID 117217880

IUPAC5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1CN(C)C
InChIInChI=1S/C9H15N3O2/c1-4-12-8(6-11(2)3)7(5-10-12)9(13)14/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyBNFWWKWLSCNAJI-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.66
Rot. Bonds4

About 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid

5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid (PubChem CID 117217880) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
PubChem CID117217880
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1CN(C)C
InChIInChI=1S/C9H15N3O2/c1-4-12-8(6-11(2)3)7(5-10-12)9(13)14/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyBNFWWKWLSCNAJI-UHFFFAOYSA-N
XLogP0.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 117218023
5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid
CID 117217894
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-ethyl-5-(pyrrolidine-1-carbonyl)pyrazole-4-carboxylic acid
CID 117219067
5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987
1-ethyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 19477894
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936
1-(2-methylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 43145815
5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632018

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid (CID 117217880) is 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid is CCn1ncc(C(=O)O)c1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is BNFWWKWLSCNAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-12-8(6-11(2)3)7(5-10-12)9(13)14/h5H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid?
5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 197.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117217880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).