N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide

C10H17N3O2S — CID 103800655

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCCSCCCO)n1
InChIInChI=1S/C10H17N3O2S/c1-13-5-3-9(12-13)10(15)11-4-8-16-7-2-6-14/h3,5,14H,2,4,6-8H2,1H3,(H,11,15)
InChIKeyKBNTUBRKWGTTCG-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.27
Rot. Bonds7

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103800655) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
PubChem CID103800655
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NCCSCCCO)n1
InChIInChI=1S/C10H17N3O2S/c1-13-5-3-9(12-13)10(15)11-4-8-16-7-2-6-14/h3,5,14H,2,4,6-8H2,1H3,(H,11,15)
InChIKeyKBNTUBRKWGTTCG-UHFFFAOYSA-N
XLogP0.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 103767607
3-[2-[(1-methylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649017
N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
CID 103117795
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 35761321
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 114171220
N-(1,3-dihydroxypropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 104580688
N-(3-bromopentyl)-1-methylpyrazole-3-carboxamide
CID 103122894
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-1-methylpyrazole-3-carboxamide
CID 103121464
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyridine-2-carboxamide
CID 103879701
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
1-methyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 19262651
4-amino-1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 106308600

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide (CID 103800655) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NCCSCCCO)n1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is KBNTUBRKWGTTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13-5-3-9(12-13)10(15)11-4-8-16-7-2-6-14/h3,5,14H,2,4,6-8H2,1H3,(H,11,15).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103800655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).