N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide

C17H23N3OS — CID 30881756

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)NCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C17H23N3OS/c1-13-11-14(2)20(19-13)10-4-9-18-17(21)16-7-5-15(6-8-16)12-22-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,21)
InChIKeyBQFNHLFAZVNVDQ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.18
Rot. Bonds7

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide (PubChem CID 30881756) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
PubChem CID30881756
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)NCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C17H23N3OS/c1-13-11-14(2)20(19-13)10-4-9-18-17(21)16-7-5-15(6-8-16)12-22-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,21)
InChIKeyBQFNHLFAZVNVDQ-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.18
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

1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293753
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19293688
4-[(2,6-dimethylphenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293754
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443
3-(chloromethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 43470690
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridazine-4-carboxamide
CID 77095486
3-bromo-4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 103841414
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
4-[(3-chlorophenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293748
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 30954654

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide (CID 30881756) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)NCCCn2nc(C)cc2C)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide?
The InChIKey is BQFNHLFAZVNVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-13-11-14(2)20(19-13)10-4-9-18-17(21)16-7-5-15(6-8-16)12-22-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,21).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide has a molecular weight of 317.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 30881756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).