4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

C19H27N3O3 — CID 166291062

IUPAC4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nc(C2CCCC2)cc1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C19H27N3O3/c1-22-15(12-14(21-22)13-4-2-3-5-13)16(23)20-19-9-6-18(7-10-19,8-11-19)17(24)25/h12-13H,2-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyWERZQZWVFBOKPE-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.99
Rot. Bonds4

About 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166291062) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166291062
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1nc(C2CCCC2)cc1C(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C19H27N3O3/c1-22-15(12-14(21-22)13-4-2-3-5-13)16(23)20-19-9-6-18(7-10-19,8-11-19)17(24)25/h12-13H,2-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyWERZQZWVFBOKPE-UHFFFAOYSA-N
XLogP2.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166291062) is 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1nc(C2CCCC2)cc1C(=O)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is WERZQZWVFBOKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-22-15(12-14(21-22)13-4-2-3-5-13)16(23)20-19-9-6-18(7-10-19,8-11-19)17(24)25/h12-13H,2-11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166291062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).