1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate

C31H31N3O2S — CID 24951338

IUPAC1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31N3O2S/c1-20-28(29(35)36-19-31-16-21-12-22(17-31)14-23(13-21)18-31)37-30(32-20)34-27(25-10-6-3-7-11-25)15-26(33-34)24-8-4-2-5-9-24/h2-11,15,21-23H,12-14,16-19H2,1H3
InChIKeyLDGJUGGOUSFJRM-UHFFFAOYSA-N
MW509.68 g/mol
LogP7.34
Rot. Bonds6

About 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate

1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24951338) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID24951338
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC Name1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31N3O2S/c1-20-28(29(35)36-19-31-16-21-12-22(17-31)14-23(13-21)18-31)37-30(32-20)34-27(25-10-6-3-7-11-25)15-26(33-34)24-8-4-2-5-9-24/h2-11,15,21-23H,12-14,16-19H2,1H3
InChIKeyLDGJUGGOUSFJRM-UHFFFAOYSA-N
XLogP7.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 24951338) is 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LDGJUGGOUSFJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-20-28(29(35)36-19-31-16-21-12-22(17-31)14-23(13-21)18-31)37-30(32-20)34-27(25-10-6-3-7-11-25)15-26(33-34)24-8-4-2-5-9-24/h2-11,15,21-23H,12-14,16-19H2,1H3.
What are the key properties of 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate?
1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 509.68 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24951338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).