5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide

C18H28N4O3 — CID 143225397

IUPAC5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(C(C)=O)n(CC(=O)NC2CCCCC2)n1
InChIInChI=1S/C18H28N4O3/c1-3-4-10-19-18(25)15-11-16(13(2)23)22(21-15)12-17(24)20-14-8-6-5-7-9-14/h11,14H,3-10,12H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyYMHWDZADWYMYMC-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.06
Rot. Bonds8

About 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide

5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 143225397) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID143225397
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(C(C)=O)n(CC(=O)NC2CCCCC2)n1
InChIInChI=1S/C18H28N4O3/c1-3-4-10-19-18(25)15-11-16(13(2)23)22(21-15)12-17(24)20-14-8-6-5-7-9-14/h11,14H,3-10,12H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyYMHWDZADWYMYMC-UHFFFAOYSA-N
XLogP2.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide (CID 143225397) is 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide is CCCCNC(=O)c1cc(C(C)=O)n(CC(=O)NC2CCCCC2)n1.
What is the InChIKey of 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is YMHWDZADWYMYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-4-10-19-18(25)15-11-16(13(2)23)22(21-15)12-17(24)20-14-8-6-5-7-9-14/h11,14H,3-10,12H2,1-2H3,(H,19,25)(H,20,24).
What are the key properties of 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide?
5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-butyl-1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 143225397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).