ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate

C21H26N4O3 — CID 60577293

IUPACethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)NCCC3=CCCCC3)cc2)n1
InChIInChI=1S/C21H26N4O3/c1-2-28-20(26)19-13-15-25(24-19)18-10-8-17(9-11-18)23-21(27)22-14-12-16-6-4-3-5-7-16/h6,8-11,13,15H,2-5,7,12,14H2,1H3,(H2,22,23,27)
InChIKeyPKYUTXJRZHCDBI-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.06
Rot. Bonds7

About ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate (PubChem CID 60577293) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate
PubChem CID60577293
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)NCCC3=CCCCC3)cc2)n1
InChIInChI=1S/C21H26N4O3/c1-2-28-20(26)19-13-15-25(24-19)18-10-8-17(9-11-18)23-21(27)22-14-12-16-6-4-3-5-7-16/h6,8-11,13,15H,2-5,7,12,14H2,1H3,(H2,22,23,27)
InChIKeyPKYUTXJRZHCDBI-UHFFFAOYSA-N
XLogP4.06
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-(cyclopentylcarbamoylamino)phenyl]pyrazole-3-carboxylate
CID 60577223
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 703714
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750542
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
ethyl 1-[4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]phenyl]pyrazole-3-carboxylate
CID 94654127
ethyl 4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953955
ethyl 1-[4-[(1,5-dimethylpyrazole-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 86835011
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-ethylphenyl)propanediamide
CID 108942962
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalin-6-ylurea
CID 4000468
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 4995212
ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 86835010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate (CID 60577293) is ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(NC(=O)NCCC3=CCCCC3)cc2)n1.
What is the InChIKey of ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The InChIKey is PKYUTXJRZHCDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-28-20(26)19-13-15-25(24-19)18-10-8-17(9-11-18)23-21(27)22-14-12-16-6-4-3-5-7-16/h6,8-11,13,15H,2-5,7,12,14H2,1H3,(H2,22,23,27).
What are the key properties of ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 60577293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).