2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate

C20H19F2N3O3 — CID 21090797

IUPAC2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1
InChIInChI=1S/C20H19F2N3O3/c1-13(26)28-10-9-14-3-5-15(6-4-14)18-11-17(20(21)22)24-25(18)16-7-8-19(27-2)23-12-16/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyPYSOOOMDEKROGY-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate

2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate (PubChem CID 21090797) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate
PubChem CID21090797
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1
InChIInChI=1S/C20H19F2N3O3/c1-13(26)28-10-9-14-3-5-15(6-4-14)18-11-17(20(21)22)24-25(18)16-7-8-19(27-2)23-12-16/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyPYSOOOMDEKROGY-UHFFFAOYSA-N
XLogP3.99
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate?
The IUPAC name of 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate (CID 21090797) is 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate?
The canonical SMILES for 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCOC(C)=O)cc2)cn1.
What is the InChIKey of 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate?
The InChIKey is PYSOOOMDEKROGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-13(26)28-10-9-14-3-5-15(6-4-14)18-11-17(20(21)22)24-25(18)16-7-8-19(27-2)23-12-16/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate?
2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate has a molecular weight of 387.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]ethyl acetate is sourced from PubChem (CID 21090797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).