2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

C18H25N3OS — CID 134037922

IUPAC2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCCCCSC(C)C(=O)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H25N3OS/c1-4-5-11-23-15(2)18(22)20(3)13-16-12-19-21(14-16)17-9-7-6-8-10-17/h6-10,12,14-15H,4-5,11,13H2,1-3H3
InChIKeyFOTCJSVPTYEBBD-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.75
Rot. Bonds8

About 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 134037922) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID134037922
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCCCCSC(C)C(=O)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H25N3OS/c1-4-5-11-23-15(2)18(22)20(3)13-16-12-19-21(14-16)17-9-7-6-8-10-17/h6-10,12,14-15H,4-5,11,13H2,1-3H3
InChIKeyFOTCJSVPTYEBBD-UHFFFAOYSA-N
XLogP3.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-3-(methylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119694776
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 30694058
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 24542133
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8950804
1-butyl-N-methyl-6-oxo-N-[(1-phenylpyrazol-4-yl)methyl]pyridazine-3-carboxamide
CID 31645263
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555
N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134036770
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51237828
2-(benzhydrylamino)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648715

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (CID 134037922) is 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is CCCCSC(C)C(=O)N(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is FOTCJSVPTYEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-4-5-11-23-15(2)18(22)20(3)13-16-12-19-21(14-16)17-9-7-6-8-10-17/h6-10,12,14-15H,4-5,11,13H2,1-3H3.
What are the key properties of 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 331.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 134037922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).