2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C18H25N3OS — CID 134037906

IUPAC2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCCCCSC(C)C(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C18H25N3OS/c1-5-6-12-23-15(4)18(22)19-17-13(2)20-21(14(17)3)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3,(H,19,22)
InChIKeyHLGJYIINDBTOTD-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.35
Rot. Bonds7

About 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 134037906) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID134037906
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCCCCSC(C)C(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C18H25N3OS/c1-5-6-12-23-15(4)18(22)19-17-13(2)20-21(14(17)3)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3,(H,19,22)
InChIKeyHLGJYIINDBTOTD-UHFFFAOYSA-N
XLogP4.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 47002122
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 16575388
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 155950333
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110890949
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897851
2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 24659414
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 16575327
1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78834613

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 134037906) is 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is CCCCSC(C)C(=O)Nc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is HLGJYIINDBTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-5-6-12-23-15(4)18(22)19-17-13(2)20-21(14(17)3)16-10-8-7-9-11-16/h7-11,15H,5-6,12H2,1-4H3,(H,19,22).
What are the key properties of 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 331.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 134037906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).