6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H22ClN3O3 — CID 119175288

IUPAC6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3/c1-2-17-15(12-22-24(17)14-5-3-4-13(21)10-14)18(25)23-8-6-20(7-9-23)11-16(20)19(26)27/h3-5,10,12,16H,2,6-9,11H2,1H3,(H,26,27)
InChIKeyNDVPUQHOBDOJIV-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.41
Rot. Bonds4

About 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175288) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175288
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3/c1-2-17-15(12-22-24(17)14-5-3-4-13(21)10-14)18(25)23-8-6-20(7-9-23)11-16(20)19(26)27/h3-5,10,12,16H,2,6-9,11H2,1H3,(H,26,27)
InChIKeyNDVPUQHOBDOJIV-UHFFFAOYSA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 52654373
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55596430
[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38908946
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
2-[(2R)-4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124684984
(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683655
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533804
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487791
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 31889424
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
CID 120746298
[4-(3-chlorophenyl)piperazin-1-yl]-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 55650522

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175288) is 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is NDVPUQHOBDOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-17-15(12-22-24(17)14-5-3-4-13(21)10-14)18(25)23-8-6-20(7-9-23)11-16(20)19(26)27/h3-5,10,12,16H,2,6-9,11H2,1H3,(H,26,27).
What are the key properties of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).