N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H31F3N4O4S — CID 59496065

IUPACN-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1C(F)(F)F)NS(C)(=O)=O
InChIInChI=1S/C22H31F3N4O4S/c1-20(2,28-34(3,32)33)4-5-29-18(22(23,24)25)16(11-26-29)19(31)27-17-14-6-13-7-15(17)10-21(8-13,9-14)12-30/h4-5,11,13-15,17,28,30H,6-10,12H2,1-3H3,(H,27,31)/b5-4+
InChIKeyHWYZOOZDEBGMQV-SNAWJCMRSA-N
MW504.58 g/mol
LogP2.62
Rot. Bonds7

About N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59496065) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59496065
Molecular FormulaC22H31F3N4O4S
Molecular Weight504.58 g/mol
Exact Mass504.20
IUPAC NameN-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1C(F)(F)F)NS(C)(=O)=O
InChIInChI=1S/C22H31F3N4O4S/c1-20(2,28-34(3,32)33)4-5-29-18(22(23,24)25)16(11-26-29)19(31)27-17-14-6-13-7-15(17)10-21(8-13,9-14)12-30/h4-5,11,13-15,17,28,30H,6-10,12H2,1-3H3,(H,27,31)/b5-4+
InChIKeyHWYZOOZDEBGMQV-SNAWJCMRSA-N
XLogP2.62
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-morpholin-4-ylpyrazole-4-carboxamide
CID 59495909
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[5-(hydroxymethyl)-2-adamantyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 59495946
1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 58972818
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
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carbonyl]amino]-1-adamantyl]methyl imidazole-1-carboxylate
CID 59496042
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168410
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
methyl N-[(E)-4-[4-[(5-acetamido-2-adamantyl)carbamoyl]-5-propan-2-ylpyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 71272962

Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 59496065) is N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(CO)(C4)C3)c1C(F)(F)F)NS(C)(=O)=O.
What is the InChIKey of N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HWYZOOZDEBGMQV-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H31F3N4O4S/c1-20(2,28-34(3,32)33)4-5-29-18(22(23,24)25)16(11-26-29)19(31)27-17-14-6-13-7-15(17)10-21(8-13,9-14)12-30/h4-5,11,13-15,17,28,30H,6-10,12H2,1-3H3,(H,27,31)/b5-4+.
What are the key properties of N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxymethyl)-2-adamantyl]-1-[(E)-3-(methanesulfonamido)-3-methylbut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59496065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).