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

C25H31N3O3 — CID 25006684

IUPAC4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid
SMILESCC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyXWBXJBSVYVJAMZ-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.42
Rot. Bonds4

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

4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid (PubChem CID 25006684) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid
PubChem CID25006684
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid
SMILESCC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyXWBXJBSVYVJAMZ-UHFFFAOYSA-N
XLogP4.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
4-[4-(adamantan-2-ylcarbamoyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid
CID 25002426
4-[4-(2-Adamantylcarbamoyl)-5-propylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25005578
4-[4-(2-Adamantylcarbamoyl)-5-cyclopropylpyrazol-1-yl]benzoic acid
CID 25005939
4-[4-(2-Adamantylcarbamoyl)-5-(1-methylcyclopropyl)pyrazol-1-yl]benzoic acid
CID 25006685
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylpyrazol-1-yl]benzoic acid
CID 25006686
4-[4-(2-Adamantylcarbamoyl)-5-ethylpyrazol-1-yl]benzoic acid
CID 25006687
4-[4-(2-Adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
4-[4-(2-Adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
CID 25007063
4-[4-(2-Adamantylcarbamoyl)-5-cyclohexylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007066
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylsulfanyl-pyrazol-1-yl]benzoic acid
CID 25007438

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid (CID 25006684) is 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid is CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid?
The InChIKey is XWBXJBSVYVJAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.42, 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-tert-butylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 25006684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).