N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide

C12H17ClF3N3O — CID 19326180

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
SMILESCCCC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C12H17ClF3N3O/c1-3-5-9(20)17-6-4-7-19-8(2)10(13)11(18-19)12(14,15)16/h3-7H2,1-2H3,(H,17,20)
InChIKeyOLRCBJUCKHPTLN-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.17
Rot. Bonds6

About N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide (PubChem CID 19326180) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
PubChem CID19326180
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
SMILESCCCC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C12H17ClF3N3O/c1-3-5-9(20)17-6-4-7-19-8(2)10(13)11(18-19)12(14,15)16/h3-7H2,1-2H3,(H,17,20)
InChIKeyOLRCBJUCKHPTLN-UHFFFAOYSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19554162
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326191
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-(1H-indol-3-yl)butanamide
CID 19325911
4-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethylpyrazole-3-carboxamide
CID 19325915
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-ethoxypropyl)acetamide
CID 19523534
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283470
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523462
3-chloro-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-benzothiophene-2-carboxamide
CID 19326176
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-chloropyrazol-1-yl)-2-methylpropanamide
CID 19326146
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-octadecylpropanamide
CID 19554385
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
CID 19554375
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19554159

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide (CID 19326180) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide is CCCC(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide?
The InChIKey is OLRCBJUCKHPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O/c1-3-5-9(20)17-6-4-7-19-8(2)10(13)11(18-19)12(14,15)16/h3-7H2,1-2H3,(H,17,20).
What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide has a molecular weight of 311.74 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide is sourced from PubChem (CID 19326180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).