4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C22H27N3O3 — CID 119230031

IUPAC4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)NC3CCC(C(=O)O)CC3)c3c2CCC3)cc1
InChIInChI=1S/C22H27N3O3/c1-2-14-6-12-17(13-7-14)25-19-5-3-4-18(19)20(24-25)21(26)23-16-10-8-15(9-11-16)22(27)28/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyHWRMNTRGCZHDQP-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.30
Rot. Bonds5

About 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119230031) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119230031
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)NC3CCC(C(=O)O)CC3)c3c2CCC3)cc1
InChIInChI=1S/C22H27N3O3/c1-2-14-6-12-17(13-7-14)25-19-5-3-4-18(19)20(24-25)21(26)23-16-10-8-15(9-11-16)22(27)28/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,23,26)(H,27,28)
InChIKeyHWRMNTRGCZHDQP-UHFFFAOYSA-N
XLogP3.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119230031) is 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCc1ccc(-n2nc(C(=O)NC3CCC(C(=O)O)CC3)c3c2CCC3)cc1.
What is the InChIKey of 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HWRMNTRGCZHDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-14-6-12-17(13-7-14)25-19-5-3-4-18(19)20(24-25)21(26)23-16-10-8-15(9-11-16)22(27)28/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).