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

C22H25N3O3 — CID 25007064

IUPAC4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25N3O3/c1-12-19(11-23-25(12)18-4-2-15(3-5-18)22(27)28)21(26)24-20-16-7-13-6-14(9-16)10-17(20)8-13/h2-5,11,13-14,16-17,20H,6-10H2,1H3,(H,24,26)(H,27,28)
InChIKeyGUGRIDDHBAACKA-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.43
Rot. Bonds4

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

4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid (PubChem CID 25007064) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid
PubChem CID25007064
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25N3O3/c1-12-19(11-23-25(12)18-4-2-15(3-5-18)22(27)28)21(26)24-20-16-7-13-6-14(9-16)10-17(20)8-13/h2-5,11,13-14,16-17,20H,6-10H2,1H3,(H,24,26)(H,27,28)
InChIKeyGUGRIDDHBAACKA-UHFFFAOYSA-N
XLogP3.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid (CID 25007064) is 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid is Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid?
The InChIKey is GUGRIDDHBAACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-12-19(11-23-25(12)18-4-2-15(3-5-18)22(27)28)21(26)24-20-16-7-13-6-14(9-16)10-17(20)8-13/h2-5,11,13-14,16-17,20H,6-10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25007064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).