ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate

C17H30N4O3 — CID 22101197

IUPACethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCCCCCNC(=O)Nc1nn(CCCC)cc1C(=O)OCC
InChIInChI=1S/C17H30N4O3/c1-4-7-9-10-11-18-17(23)19-15-14(16(22)24-6-3)13-21(20-15)12-8-5-2/h13H,4-12H2,1-3H3,(H2,18,19,20,23)
InChIKeyNOXXLUIZQAPMGB-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.56
Rot. Bonds11

About ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate

ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 22101197) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID22101197
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nameethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCCCCCNC(=O)Nc1nn(CCCC)cc1C(=O)OCC
InChIInChI=1S/C17H30N4O3/c1-4-7-9-10-11-18-17(23)19-15-14(16(22)24-6-3)13-21(20-15)12-8-5-2/h13H,4-12H2,1-3H3,(H2,18,19,20,23)
InChIKeyNOXXLUIZQAPMGB-UHFFFAOYSA-N
XLogP3.56
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
CID 22101144
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
ethyl 1-ethyl-3-[(4-pyridin-4-ylphenyl)methylcarbamoylamino]pyrazole-4-carboxylate
CID 166349087
ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
CID 22101111
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027
ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
CID 19266999
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
CID 155368059
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate (CID 22101197) is ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate is CCCCCCNC(=O)Nc1nn(CCCC)cc1C(=O)OCC.
What is the InChIKey of ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is NOXXLUIZQAPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-4-7-9-10-11-18-17(23)19-15-14(16(22)24-6-3)13-21(20-15)12-8-5-2/h13H,4-12H2,1-3H3,(H2,18,19,20,23).
What are the key properties of ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-3-(hexylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 22101197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).