3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole

C14H18N2S — CID 10944730

IUPAC3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(CSc2ccccc2)[nH]n1
InChIInChI=1S/C14H18N2S/c1-14(2,3)13-9-11(15-16-13)10-17-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,16)
InChIKeyDMBRMJJWIWQUSI-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.00
Rot. Bonds3

About 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole

3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole (PubChem CID 10944730) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole
PubChem CID10944730
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(CSc2ccccc2)[nH]n1
InChIInChI=1S/C14H18N2S/c1-14(2,3)13-9-11(15-16-13)10-17-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,16)
InChIKeyDMBRMJJWIWQUSI-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole (CID 10944730) is 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole is CC(C)(C)c1cc(CSc2ccccc2)[nH]n1.
What is the InChIKey of 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole?
The InChIKey is DMBRMJJWIWQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-14(2,3)13-9-11(15-16-13)10-17-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,16).
What are the key properties of 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole?
3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole has a molecular weight of 246.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(phenylsulfanylmethyl)-1H-pyrazole is sourced from PubChem (CID 10944730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).