2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol

C7H12N2OS — CID 130174637

IUPAC2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol
SMILESCC(CO)SCc1cn[nH]c1
InChIInChI=1S/C7H12N2OS/c1-6(4-10)11-5-7-2-8-9-3-7/h2-3,6,10H,4-5H2,1H3,(H,8,9)
InChIKeyIBPOFIDGNVIMQP-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.02
Rot. Bonds4

About 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol

2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol (PubChem CID 130174637) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol
PubChem CID130174637
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol
SMILESCC(CO)SCc1cn[nH]c1
InChIInChI=1S/C7H12N2OS/c1-6(4-10)11-5-7-2-8-9-3-7/h2-3,6,10H,4-5H2,1H3,(H,8,9)
InChIKeyIBPOFIDGNVIMQP-UHFFFAOYSA-N
XLogP1.02
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-pyrazol-4-yl)propan-2-ol
CID 83675069
1H-pyrazol-4-ylmethanol
CID 3015210
N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 61000273
3-methyl-1-(1H-pyrazol-4-yl)butan-2-amine
CID 82416778
2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
CID 113244502
2-methyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 60735981
N-(1-hydroxy-4-methylpentan-2-yl)-1H-pyrazole-4-carboxamide
CID 61245282
2-oxo-3-(1H-pyrazol-4-yl)propanoic acid
CID 139891823
N-methyl-1-(1H-pyrazol-4-yl)methanamine
CID 22929644
2-methyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 60735814
4-(1H-pyrazol-4-ylmethylsulfanyl)aniline
CID 130569371
4-[(4-bromophenyl)sulfanylmethyl]-1H-pyrazole
CID 99800763

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol?
The IUPAC name of 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol (CID 130174637) is 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol is CC(CO)SCc1cn[nH]c1.
What is the InChIKey of 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol?
The InChIKey is IBPOFIDGNVIMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6(4-10)11-5-7-2-8-9-3-7/h2-3,6,10H,4-5H2,1H3,(H,8,9).
What are the key properties of 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol?
2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol has a molecular weight of 172.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-ylmethylsulfanyl)propan-1-ol is sourced from PubChem (CID 130174637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).