[4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C25H37FN4O4 — CID 25168139

IUPAC[4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C25H37FN4O4/c1-15(2)13-33-22-19(12-28-30(22)6-5-24(3,4)14-26)21(31)29-20-17-7-16-8-18(20)11-25(9-16,10-17)34-23(27)32/h5-6,12,15-18,20H,7-11,13-14H2,1-4H3,(H2,27,32)(H,29,31)/b6-5+
InChIKeyZTPSXMLRAZBFOP-AATRIKPKSA-N
MW476.59 g/mol
LogP4.16
Rot. Bonds9

About [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 25168139) has the molecular formula C25H37FN4O4 and a molecular weight of 476.59 g/mol. Its IUPAC name is [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
PubChem CID25168139
Molecular FormulaC25H37FN4O4
Molecular Weight476.59 g/mol
Exact Mass476.28
IUPAC Name[4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C25H37FN4O4/c1-15(2)13-33-22-19(12-28-30(22)6-5-24(3,4)14-26)21(31)29-20-17-7-16-8-18(20)11-25(9-16,10-17)34-23(27)32/h5-6,12,15-18,20H,7-11,13-14H2,1-4H3,(H2,27,32)(H,29,31)/b6-5+
InChIKeyZTPSXMLRAZBFOP-AATRIKPKSA-N
XLogP4.16
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 25168139) is [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1/C=C/C(C)(C)CF.
What is the InChIKey of [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The InChIKey is ZTPSXMLRAZBFOP-AATRIKPKSA-N. The full InChI is InChI=1S/C25H37FN4O4/c1-15(2)13-33-22-19(12-28-30(22)6-5-24(3,4)14-26)21(31)29-20-17-7-16-8-18(20)11-25(9-16,10-17)34-23(27)32/h5-6,12,15-18,20H,7-11,13-14H2,1-4H3,(H2,27,32)(H,29,31)/b6-5+.
What are the key properties of [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
[4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 476.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 25168139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).