4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid

C23H27N3O3S — CID 25007798

IUPAC4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-30-22-19(12-24-26(22)18-5-3-15(4-6-18)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-6,12-14,16-17,20H,2,7-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyANJZSVYAZIFZKL-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.24
Rot. Bonds6

About 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid

4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid (PubChem CID 25007798) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid
PubChem CID25007798
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid
SMILESCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3S/c1-2-30-22-19(12-24-26(22)18-5-3-15(4-6-18)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-6,12-14,16-17,20H,2,7-11H2,1H3,(H,25,27)(H,28,29)
InChIKeyANJZSVYAZIFZKL-UHFFFAOYSA-N
XLogP4.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid (CID 25007798) is 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid is CCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid?
The InChIKey is ANJZSVYAZIFZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-30-22-19(12-24-26(22)18-5-3-15(4-6-18)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-6,12-14,16-17,20H,2,7-11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid has a molecular weight of 425.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-adamantylcarbamoyl)-5-ethylsulfanylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).