1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C15H21N3O3 — CID 19622437

IUPAC1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)NCCC1=CCCCC1)n1cc(C(=O)O)cn1
InChIInChI=1S/C15H21N3O3/c1-11(18-10-13(9-17-18)15(20)21)14(19)16-8-7-12-5-3-2-4-6-12/h5,9-11H,2-4,6-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyBSKMEALIAVXBNR-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.15
Rot. Bonds6

About 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19622437) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19622437
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)NCCC1=CCCCC1)n1cc(C(=O)O)cn1
InChIInChI=1S/C15H21N3O3/c1-11(18-10-13(9-17-18)15(20)21)14(19)16-8-7-12-5-3-2-4-6-12/h5,9-11H,2-4,6-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyBSKMEALIAVXBNR-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]propanamide
CID 86773522
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CID 8596856
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115289768
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propanamide
CID 95610834
1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622412
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanamide
CID 97214771
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 134045449
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19622437) is 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(C(=O)NCCC1=CCCCC1)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is BSKMEALIAVXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(18-10-13(9-17-18)15(20)21)14(19)16-8-7-12-5-3-2-4-6-12/h5,9-11H,2-4,6-8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).