2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate

C17H16F5N3O2 — CID 172633838

IUPAC2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
SMILESCn1nc(C2CC(F)(F)C2)c(-c2ccccc2)c1NC(=O)OCC(F)(F)F
InChIInChI=1S/C17H16F5N3O2/c1-25-14(23-15(26)27-9-17(20,21)22)12(10-5-3-2-4-6-10)13(24-25)11-7-16(18,19)8-11/h2-6,11H,7-9H2,1H3,(H,23,26)
InChIKeySCHMAVURKKYOII-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.71
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate

2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate (PubChem CID 172633838) has the molecular formula C17H16F5N3O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
PubChem CID172633838
Molecular FormulaC17H16F5N3O2
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Name2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
SMILESCn1nc(C2CC(F)(F)C2)c(-c2ccccc2)c1NC(=O)OCC(F)(F)F
InChIInChI=1S/C17H16F5N3O2/c1-25-14(23-15(26)27-9-17(20,21)22)12(10-5-3-2-4-6-10)13(24-25)11-7-16(18,19)8-11/h2-6,11H,7-9H2,1H3,(H,23,26)
InChIKeySCHMAVURKKYOII-UHFFFAOYSA-N
XLogP4.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate (CID 172633838) is 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate is Cn1nc(C2CC(F)(F)C2)c(-c2ccccc2)c1NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
The InChIKey is SCHMAVURKKYOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O2/c1-25-14(23-15(26)27-9-17(20,21)22)12(10-5-3-2-4-6-10)13(24-25)11-7-16(18,19)8-11/h2-6,11H,7-9H2,1H3,(H,23,26).
What are the key properties of 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate?
2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate has a molecular weight of 389.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 172633838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).