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

C26H34N2O2S — CID 4672299

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H34N2O2S/c1-16-6-8-21(9-7-16)31-22-17(2)27-28(25(3,4)5)23(22)30-24(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h6-9,18-20H,10-15H2,1-5H3
InChIKeyOVSHHFQRTYTHRB-UHFFFAOYSA-N
MW438.64 g/mol
LogP6.53
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate (PubChem CID 4672299) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate
PubChem CID4672299
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H34N2O2S/c1-16-6-8-21(9-7-16)31-22-17(2)27-28(25(3,4)5)23(22)30-24(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h6-9,18-20H,10-15H2,1-5H3
InChIKeyOVSHHFQRTYTHRB-UHFFFAOYSA-N
XLogP6.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 3-methylbutanoate
CID 2153852
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-pyrazol-5-yl pivalate
CID 3240536
1-Tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-YL 2-methylpropanoate
CID 3660044
1-Tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-YL butanoate
CID 4245855
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3-fluorobenzoate
CID 1522450
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methylbenzoate
CID 2150707
3-Methyl-4-[(4-methylphenyl)sulfanyl]-1-phenyl-1H-pyrazol-5-YL 3-methylbutanoate
CID 2153746
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3-methylbenzoate
CID 2153771
1-Tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-YL 2,2-dimethylpropanoate
CID 2153856
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfonyl]-1H-pyrazol-5-yl cyclopentanecarboxylate
CID 3236026
1-Tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-YL pentanoate
CID 4101731
1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 3-methylbutanoate
CID 4454089

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate (CID 4672299) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate is Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate?
The InChIKey is OVSHHFQRTYTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-16-6-8-21(9-7-16)31-22-17(2)27-28(25(3,4)5)23(22)30-24(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h6-9,18-20H,10-15H2,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] adamantane-1-carboxylate has a molecular weight of 438.64 g/mol, XLogP of 6.53, 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] adamantane-1-carboxylate is sourced from PubChem (CID 4672299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).