[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate

C26H26N2O2S — CID 4282579

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-13-15-20(16-14-17)31-23-18(2)27-28(26(3,4)5)24(23)30-25(29)22-12-8-10-19-9-6-7-11-21(19)22/h6-16H,1-5H3
InChIKeyWQOCNTVIJWSVQS-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.78
Rot. Bonds4

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate (PubChem CID 4282579) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate
PubChem CID4282579
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-13-15-20(16-14-17)31-23-18(2)27-28(26(3,4)5)24(23)30-25(29)22-12-8-10-19-9-6-7-11-21(19)22/h6-16H,1-5H3
InChIKeyWQOCNTVIJWSVQS-UHFFFAOYSA-N
XLogP6.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate (CID 4282579) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate is Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate?
The InChIKey is WQOCNTVIJWSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-17-13-15-20(16-14-17)31-23-18(2)27-28(26(3,4)5)24(23)30-25(29)22-12-8-10-19-9-6-7-11-21(19)22/h6-16H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 4282579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).