(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate

C16H16F3N3O2 — CID 169169485

IUPAC(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate
SMILESCn1nc(Cc2ccc(F)cc2)cc1NC(=O)OC1CC(F)(F)C1
InChIInChI=1S/C16H16F3N3O2/c1-22-14(20-15(23)24-13-8-16(18,19)9-13)7-12(21-22)6-10-2-4-11(17)5-3-10/h2-5,7,13H,6,8-9H2,1H3,(H,20,23)
InChIKeyWBILNYBCQPXIEI-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.50
Rot. Bonds4

About (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate

(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 169169485) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate
PubChem CID169169485
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate
SMILESCn1nc(Cc2ccc(F)cc2)cc1NC(=O)OC1CC(F)(F)C1
InChIInChI=1S/C16H16F3N3O2/c1-22-14(20-15(23)24-13-8-16(18,19)9-13)7-12(21-22)6-10-2-4-11(17)5-3-10/h2-5,7,13H,6,8-9H2,1H3,(H,20,23)
InChIKeyWBILNYBCQPXIEI-UHFFFAOYSA-N
XLogP3.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate (CID 169169485) is (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate is Cn1nc(Cc2ccc(F)cc2)cc1NC(=O)OC1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is WBILNYBCQPXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-22-14(20-15(23)24-13-8-16(18,19)9-13)7-12(21-22)6-10-2-4-11(17)5-3-10/h2-5,7,13H,6,8-9H2,1H3,(H,20,23).
What are the key properties of (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate?
(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 339.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 169169485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).