5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid

C13H21N3O2 — CID 117217894

IUPAC5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1CN1CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-2-16-12(11(9-14-16)13(17)18)10-15-7-5-3-4-6-8-15/h9H,2-8,10H2,1H3,(H,17,18)
InChIKeySROLSVWIYLHWQZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.98
Rot. Bonds4

About 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid

5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid (PubChem CID 117217894) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid
PubChem CID117217894
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1CN1CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-2-16-12(11(9-14-16)13(17)18)10-15-7-5-3-4-6-8-15/h9H,2-8,10H2,1H3,(H,17,18)
InChIKeySROLSVWIYLHWQZ-UHFFFAOYSA-N
XLogP1.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine
CID 117217892
1-phenyl-5-(piperidin-1-ylmethyl)pyrazole-4-carboxylic acid
CID 82187880
5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217880
1-ethyl-5-(pyrrolidine-1-carbonyl)pyrazole-4-carboxylic acid
CID 117219067
1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 117218023
1-ethyl-5-(piperidin-1-ylmethyl)pyrazole-3-carboxylic acid
CID 117217240
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
1-cycloheptyl-5-propylpyrazole-4-carboxylic acid
CID 61272610
1-(2-methylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 43145815
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid (CID 117217894) is 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid is CCn1ncc(C(=O)O)c1CN1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is SROLSVWIYLHWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-16-12(11(9-14-16)13(17)18)10-15-7-5-3-4-6-8-15/h9H,2-8,10H2,1H3,(H,17,18).
What are the key properties of 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid?
5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117217894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).