1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide

C24H32FN5O2 — CID 59495946

IUPAC1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1-n1cccn1)CF
InChIInChI=1S/C24H32FN5O2/c1-23(2,14-25)4-7-30-22(29-6-3-5-26-29)19(13-27-30)21(32)28-20-17-8-16-9-18(20)12-24(10-16,11-17)15-31/h3-7,13,16-18,20,31H,8-12,14-15H2,1-2H3,(H,28,32)/b7-4+
InChIKeyCOWWJVRDBGUYFN-QPJJXVBHSA-N
MW441.55 g/mol
LogP3.45
Rot. Bonds7

About 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide

1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 59495946) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID59495946
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1-n1cccn1)CF
InChIInChI=1S/C24H32FN5O2/c1-23(2,14-25)4-7-30-22(29-6-3-5-26-29)19(13-27-30)21(32)28-20-17-8-16-9-18(20)12-24(10-16,11-17)15-31/h3-7,13,16-18,20,31H,8-12,14-15H2,1-2H3,(H,28,32)/b7-4+
InChIKeyCOWWJVRDBGUYFN-QPJJXVBHSA-N
XLogP3.45
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(E)-4-cyano-3,3-dimethylbut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 59495983
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59495909
N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 59496065
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 70909141
N-[(1S,3S)-5-acetamido-2-adamantyl]-1-tert-butyl-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 25013379
N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 25012248
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate
CID 59496042
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
methyl N-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168410
[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-morpholin-4-ylpyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495940
N-(5-carbamoyl-2-adamantyl)-1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59496076

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 59495946) is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(C)(/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1-n1cccn1)CF.
What is the InChIKey of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is COWWJVRDBGUYFN-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-23(2,14-25)4-7-30-22(29-6-3-5-26-29)19(13-27-30)21(32)28-20-17-8-16-9-18(20)12-24(10-16,11-17)15-31/h3-7,13,16-18,20,31H,8-12,14-15H2,1-2H3,(H,28,32)/b7-4+.
What are the key properties of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 59495946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).