[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate

C25H31ClN2O2S — CID 3641170

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O2S/c1-15-21(31-20-7-5-19(26)6-8-20)22(28(27-15)24(2,3)4)30-23(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,9-14H2,1-4H3
InChIKeyBBWXLGMKKASAKR-UHFFFAOYSA-N
MW459.06 g/mol
LogP6.87
Rot. Bonds4

About [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate (PubChem CID 3641170) has the molecular formula C25H31ClN2O2S and a molecular weight of 459.06 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate
PubChem CID3641170
Molecular FormulaC25H31ClN2O2S
Molecular Weight459.06 g/mol
Exact Mass458.18
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O2S/c1-15-21(31-20-7-5-19(26)6-8-20)22(28(27-15)24(2,3)4)30-23(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,9-14H2,1-4H3
InChIKeyBBWXLGMKKASAKR-UHFFFAOYSA-N
XLogP6.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate (CID 3641170) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate?
The InChIKey is BBWXLGMKKASAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2S/c1-15-21(31-20-7-5-19(26)6-8-20)22(28(27-15)24(2,3)4)30-23(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,9-14H2,1-4H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate has a molecular weight of 459.06 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate is sourced from PubChem (CID 3641170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).