3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide

C23H37N3O2 — CID 175290859

IUPAC3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide
SMILESCCCCCn1nc(C(C)(C)C)cc1C(=O)NC1C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-26-18(12-19(25-26)22(2,3)4)21(27)24-20-17-10-15-9-16(11-17)14-23(20,28)13-15/h12,15-17,20,28H,5-11,13-14H2,1-4H3,(H,24,27)
InChIKeyFGVMFNUZJOPGTE-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.04
Rot. Bonds6

About 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide

3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide (PubChem CID 175290859) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide
PubChem CID175290859
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide
SMILESCCCCCn1nc(C(C)(C)C)cc1C(=O)NC1C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-26-18(12-19(25-26)22(2,3)4)21(27)24-20-17-10-15-9-16(11-17)14-23(20,28)13-15/h12,15-17,20,28H,5-11,13-14H2,1-4H3,(H,24,27)
InChIKeyFGVMFNUZJOPGTE-UHFFFAOYSA-N
XLogP4.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide
CID 162661315
N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
CID 162669733
N-(1-adamantyl)-3-tert-butyl-1-pentylpyrazole-5-carboxamide
CID 162665956
3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
CID 162671764
1H-Pyrazole-5-carboxamide, 1-methyl-3-propyl-N-(1-tricyclo[3.3.1.1(3,7)]dec-1-ylethyl)-
CID 5301064
1H-Pyrazole-5-carboxamide, 3-cyclopropyl-1-methyl-N-(1-tricyclo[3.3.1.1(3,7)]dec-1-ylethyl)-
CID 5301070
1H-Pyrazole-5-carboxamide, 3-cyclopropyl-1-methyl-N-tricyclo[3.3.1.1(3,7)]dec-2-yl-
CID 5301077
1H-Pyrazole-5-carboxamide, N-cyclopropyl-1-methyl-3-tricyclo[3.3.1.1(3,7)]dec-1-yl-
CID 5301079
1H-Pyrazole-5-carboxamide, N-cyclohexyl-1-methyl-3-tricyclo[3.3.1.1(3,7)]dec-1-yl-
CID 5301080
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 75407205
N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 25225033
N-(1-adamantylmethyl)-3-[(3-aminopropylamino)methyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 25225213

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide (CID 175290859) is 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide is CCCCCn1nc(C(C)(C)C)cc1C(=O)NC1C2CC3CC(C2)CC1(O)C3.
What is the InChIKey of 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide?
The InChIKey is FGVMFNUZJOPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-6-7-8-26-18(12-19(25-26)22(2,3)4)21(27)24-20-17-10-15-9-16(11-17)14-23(20,28)13-15/h12,15-17,20,28H,5-11,13-14H2,1-4H3,(H,24,27).
What are the key properties of 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide?
3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide is sourced from PubChem (CID 175290859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).