ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate

C17H14ClF2N3O2 — CID 134178657

IUPACethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C17H14ClF2N3O2/c1-2-25-17(24)13-9-23(22-15(13)16(19)20)8-10-3-4-14-11(5-10)6-12(18)7-21-14/h3-7,9,16H,2,8H2,1H3
InChIKeySNTJLGRZAFDNIX-UHFFFAOYSA-N
MW365.77 g/mol
LogP4.25
Rot. Bonds5

About ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 134178657) has the molecular formula C17H14ClF2N3O2 and a molecular weight of 365.77 g/mol. Its IUPAC name is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID134178657
Molecular FormulaC17H14ClF2N3O2
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F
InChIInChI=1S/C17H14ClF2N3O2/c1-2-25-17(24)13-9-23(22-15(13)16(19)20)8-10-3-4-14-11(5-10)6-12(18)7-21-14/h3-7,9,16H,2,8H2,1H3
InChIKeySNTJLGRZAFDNIX-UHFFFAOYSA-N
XLogP4.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate (CID 134178657) is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)F.
What is the InChIKey of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SNTJLGRZAFDNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O2/c1-2-25-17(24)13-9-23(22-15(13)16(19)20)8-10-3-4-14-11(5-10)6-12(18)7-21-14/h3-7,9,16H,2,8H2,1H3.
What are the key properties of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 365.77 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134178657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).