N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

C17H23N3OS — CID 55741155

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cc(CC(C)C)[nH]n2)cc1
InChIInChI=1S/C17H23N3OS/c1-12(2)10-14-11-16(20-19-14)17(21)18-8-9-22-15-6-4-13(3)5-7-15/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFLTIJHQZLXMPCI-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.44
Rot. Bonds7

About N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide

N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (PubChem CID 55741155) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
PubChem CID55741155
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(SCCNC(=O)c2cc(CC(C)C)[nH]n2)cc1
InChIInChI=1S/C17H23N3OS/c1-12(2)10-14-11-16(20-19-14)17(21)18-8-9-22-15-6-4-13(3)5-7-15/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFLTIJHQZLXMPCI-UHFFFAOYSA-N
XLogP3.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide (CID 55741155) is N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is Cc1ccc(SCCNC(=O)c2cc(CC(C)C)[nH]n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FLTIJHQZLXMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12(2)10-14-11-16(20-19-14)17(21)18-8-9-22-15-6-4-13(3)5-7-15/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide?
N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55741155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).