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

C20H19F2N3O3 — CID 90838955

IUPACethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(OC)nc2)cc1
InChIInChI=1S/C20H19F2N3O3/c1-3-28-19(26)10-13-4-6-14(7-5-13)17-11-16(20(21)22)24-25(17)15-8-9-18(27-2)23-12-15/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyQPQOPURUFNVMJE-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.99
Rot. Bonds7

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

ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate (PubChem CID 90838955) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate
PubChem CID90838955
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Nameethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(OC)nc2)cc1
InChIInChI=1S/C20H19F2N3O3/c1-3-28-19(26)10-13-4-6-14(7-5-13)17-11-16(20(21)22)24-25(17)15-8-9-18(27-2)23-12-15/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyQPQOPURUFNVMJE-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 ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate (CID 90838955) is ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(OC)nc2)cc1.
What is the InChIKey of ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate?
The InChIKey is QPQOPURUFNVMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-3-28-19(26)10-13-4-6-14(7-5-13)17-11-16(20(21)22)24-25(17)15-8-9-18(27-2)23-12-15/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate?
ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]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 ethyl 2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]acetate is sourced from PubChem (CID 90838955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).