3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide

C13H15F6N3O — CID 166528369

IUPAC3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C(F)F)CC(F)(F)C2)c1C(N)=O
InChIInChI=1S/C13H15F6N3O/c1-6-7(9(20)23)22(21-8(6)11(2,16)17)5-12(10(14)15)3-13(18,19)4-12/h10H,3-5H2,1-2H3,(H2,20,23)
InChIKeyJDRGLJUCZMQYCN-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.08
Rot. Bonds5

About 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide

3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide (PubChem CID 166528369) has the molecular formula C13H15F6N3O and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide
PubChem CID166528369
Molecular FormulaC13H15F6N3O
Molecular Weight343.27 g/mol
Exact Mass343.11
IUPAC Name3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide
SMILESCc1c(C(C)(F)F)nn(CC2(C(F)F)CC(F)(F)C2)c1C(N)=O
InChIInChI=1S/C13H15F6N3O/c1-6-7(9(20)23)22(21-8(6)11(2,16)17)5-12(10(14)15)3-13(18,19)4-12/h10H,3-5H2,1-2H3,(H2,20,23)
InChIKeyJDRGLJUCZMQYCN-UHFFFAOYSA-N
XLogP3.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide (CID 166528369) is 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide is Cc1c(C(C)(F)F)nn(CC2(C(F)F)CC(F)(F)C2)c1C(N)=O.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide?
The InChIKey is JDRGLJUCZMQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O/c1-6-7(9(20)23)22(21-8(6)11(2,16)17)5-12(10(14)15)3-13(18,19)4-12/h10H,3-5H2,1-2H3,(H2,20,23).
What are the key properties of 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide?
3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide has a molecular weight of 343.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-[[1-(difluoromethyl)-3,3-difluorocyclobutyl]methyl]-4-methylpyrazole-5-carboxamide is sourced from PubChem (CID 166528369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).