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

C23H37N3O — CID 162669733

IUPACN-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C23H37N3O/c1-5-6-7-8-26-20(22(2,3)4)12-19(25-26)21(27)24-23-13-16-9-17(14-23)11-18(10-16)15-23/h12,16-18H,5-11,13-15H2,1-4H3,(H,24,27)
InChIKeyBPPWXNZELNDCBF-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.07
Rot. Bonds6

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

N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide (PubChem CID 162669733) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
PubChem CID162669733
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC NameN-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C23H37N3O/c1-5-6-7-8-26-20(22(2,3)4)12-19(25-26)21(27)24-23-13-16-9-17(14-23)11-18(10-16)15-23/h12,16-18H,5-11,13-15H2,1-4H3,(H,24,27)
InChIKeyBPPWXNZELNDCBF-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
CID 16046254
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide
CID 162661315
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
5-tert-butyl-N-cyclohexyl-1-pentylpyrazole-3-carboxamide
CID 162677250
3-tert-butyl-N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 126736769
N-(adamantan-1-yl)-4-methyl-1-pentyl-5-phenyl-1h-pyrazole-3-carboxamide
CID 137332305
N-(1-adamantyl)-3-tert-butyl-1-pentylpyrazole-5-carboxamide
CID 162665956
5-cyclohexyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162668965
3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
CID 162671764
[(1R)-1-[(5-cyclohexyl-1-methylpyrazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
CID 177377109
N-1-adamantyl-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50980018

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide (CID 162669733) is N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C.
What is the InChIKey of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
The InChIKey is BPPWXNZELNDCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O/c1-5-6-7-8-26-20(22(2,3)4)12-19(25-26)21(27)24-23-13-16-9-17(14-23)11-18(10-16)15-23/h12,16-18H,5-11,13-15H2,1-4H3,(H,24,27).
What are the key properties of N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide?
N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide has a molecular weight of 371.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162669733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).