ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate

C17H20N4O3 — CID 22101111

IUPACethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
SMILESC=CCNC(=O)Nc1nn(Cc2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C17H20N4O3/c1-3-10-18-17(23)19-15-14(16(22)24-4-2)12-21(20-15)11-13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3,(H2,18,19,20,23)
InChIKeySFZCBMIMYRWBRR-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.42
Rot. Bonds7

About ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate

ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 22101111) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID22101111
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
SMILESC=CCNC(=O)Nc1nn(Cc2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C17H20N4O3/c1-3-10-18-17(23)19-15-14(16(22)24-4-2)12-21(20-15)11-13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3,(H2,18,19,20,23)
InChIKeySFZCBMIMYRWBRR-UHFFFAOYSA-N
XLogP2.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.42
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-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate
CID 166349087
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate
CID 22101197
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108941345

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate (CID 22101111) is ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate is C=CCNC(=O)Nc1nn(Cc2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is SFZCBMIMYRWBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-10-18-17(23)19-15-14(16(22)24-4-2)12-21(20-15)11-13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3,(H2,18,19,20,23).
What are the key properties of ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 22101111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).