1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol

C9H14N2S — CID 163421013

IUPAC1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol
SMILESC=CC(S)c1cn[nH]c1C(C)C
InChIInChI=1S/C9H14N2S/c1-4-8(12)7-5-10-11-9(7)6(2)3/h4-6,8,12H,1H2,2-3H3,(H,10,11)
InChIKeyAILSWPRXDIEMOA-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.69
Rot. Bonds3

About 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol

1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol (PubChem CID 163421013) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol
PubChem CID163421013
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol
SMILESC=CC(S)c1cn[nH]c1C(C)C
InChIInChI=1S/C9H14N2S/c1-4-8(12)7-5-10-11-9(7)6(2)3/h4-6,8,12H,1H2,2-3H3,(H,10,11)
InChIKeyAILSWPRXDIEMOA-UHFFFAOYSA-N
XLogP2.69
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol?
The IUPAC name of 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol (CID 163421013) is 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol?
The canonical SMILES for 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol is C=CC(S)c1cn[nH]c1C(C)C.
What is the InChIKey of 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol?
The InChIKey is AILSWPRXDIEMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-4-8(12)7-5-10-11-9(7)6(2)3/h4-6,8,12H,1H2,2-3H3,(H,10,11).
What are the key properties of 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol?
1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol has a molecular weight of 182.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-1H-pyrazol-4-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 163421013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).