5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

C12H21N3OS — CID 75433102

IUPAC5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCCCSCC(C)C
InChIInChI=1S/C12H21N3OS/c1-9(2)8-17-6-4-5-13-12(16)11-7-14-15-10(11)3/h7,9H,4-6,8H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyWDOQKNKYEHKUJS-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.23
Rot. Bonds7

About 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide (PubChem CID 75433102) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
PubChem CID75433102
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCCCSCC(C)C
InChIInChI=1S/C12H21N3OS/c1-9(2)8-17-6-4-5-13-12(16)11-7-14-15-10(11)3/h7,9H,4-6,8H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyWDOQKNKYEHKUJS-UHFFFAOYSA-N
XLogP2.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.23
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 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide (CID 75433102) is 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NCCCSCC(C)C.
What is the InChIKey of 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WDOQKNKYEHKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)8-17-6-4-5-13-12(16)11-7-14-15-10(11)3/h7,9H,4-6,8H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide?
5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide has a molecular weight of 255.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(2-methylpropylsulfanyl)propyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 75433102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).