ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate

C18H24N4O3 — CID 22101122

IUPACethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1NC(=O)NC(C)(C)C
InChIInChI=1S/C18H24N4O3/c1-5-25-16(23)14-12-22(11-13-9-7-6-8-10-13)21-15(14)19-17(24)20-18(2,3)4/h6-10,12H,5,11H2,1-4H3,(H2,19,20,21,24)
InChIKeyORRTVHHURZRUFD-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.03
Rot. Bonds5

About ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate

ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 22101122) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID22101122
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1NC(=O)NC(C)(C)C
InChIInChI=1S/C18H24N4O3/c1-5-25-16(23)14-12-22(11-13-9-7-6-8-10-13)21-15(14)19-17(24)20-18(2,3)4/h6-10,12H,5,11H2,1-4H3,(H2,19,20,21,24)
InChIKeyORRTVHHURZRUFD-UHFFFAOYSA-N
XLogP3.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
CID 22101111
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate
CID 166349087
N-(1-benzyl-4-chloropyrazol-3-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474346
ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate
CID 22101197

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate (CID 22101122) is ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1NC(=O)NC(C)(C)C.
What is the InChIKey of ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is ORRTVHHURZRUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-5-25-16(23)14-12-22(11-13-9-7-6-8-10-13)21-15(14)19-17(24)20-18(2,3)4/h6-10,12H,5,11H2,1-4H3,(H2,19,20,21,24).
What are the key properties of ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 22101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).