4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid

C26H33N3O3 — CID 25002424

IUPAC4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(C)(C)C
InChIInChI=1S/C26H33N3O3/c1-14-7-17(25(31)32)5-6-21(14)29-23(26(2,3)4)20(13-27-29)24(30)28-22-18-9-15-8-16(11-18)12-19(22)10-15/h5-7,13,15-16,18-19,22H,8-12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeySZCGVWWZIXVYNY-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.73
Rot. Bonds4

About 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid

4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid (PubChem CID 25002424) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid
PubChem CID25002424
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(C)(C)C
InChIInChI=1S/C26H33N3O3/c1-14-7-17(25(31)32)5-6-21(14)29-23(26(2,3)4)20(13-27-29)24(30)28-22-18-9-15-8-16(11-18)12-19(22)10-15/h5-7,13,15-16,18-19,22H,8-12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeySZCGVWWZIXVYNY-UHFFFAOYSA-N
XLogP4.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Azd-8329
CID 25006684
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid (CID 25002424) is 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(C)(C)C.
What is the InChIKey of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid?
The InChIKey is SZCGVWWZIXVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-14-7-17(25(31)32)5-6-21(14)29-23(26(2,3)4)20(13-27-29)24(30)28-22-18-9-15-8-16(11-18)12-19(22)10-15/h5-7,13,15-16,18-19,22H,8-12H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid?
4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]-3-methylbenzoic acid has a molecular weight of 435.57 g/mol, XLogP of 4.73, 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]-3-methylbenzoic acid is sourced from PubChem (CID 25002424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).