N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H31F3N4O2 — CID 70909139

IUPACN-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C23H31F3N4O2/c1-4-27-21(32)22(2,3)5-6-30-19(23(24,25)26)17(12-28-30)20(31)29-18-15-8-13-7-14(10-15)11-16(18)9-13/h5-6,12-16,18H,4,7-11H2,1-3H3,(H,27,32)(H,29,31)/b6-5+
InChIKeyBGGNZFYCJCMQKA-AATRIKPKSA-N
MW452.52 g/mol
LogP4.09
Rot. Bonds6

About N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 70909139) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID70909139
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC NameN-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C23H31F3N4O2/c1-4-27-21(32)22(2,3)5-6-30-19(23(24,25)26)17(12-28-30)20(31)29-18-15-8-13-7-14(10-15)11-16(18)9-13/h5-6,12-16,18H,4,7-11H2,1-3H3,(H,27,32)(H,29,31)/b6-5+
InChIKeyBGGNZFYCJCMQKA-AATRIKPKSA-N
XLogP4.09
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 70909139) is N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F.
What is the InChIKey of N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BGGNZFYCJCMQKA-AATRIKPKSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-4-27-21(32)22(2,3)5-6-30-19(23(24,25)26)17(12-28-30)20(31)29-18-15-8-13-7-14(10-15)11-16(18)9-13/h5-6,12-16,18H,4,7-11H2,1-3H3,(H,27,32)(H,29,31)/b6-5+.
What are the key properties of N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 70909139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).