methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate

C17H14F3N3O3 — CID 175820656

IUPACmethyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(c2cccnc2)=NN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3/c1-25-16(24)15-9-14(11-3-2-8-21-10-11)22-23(15)12-4-6-13(7-5-12)26-17(18,19)20/h2-8,10,15H,9H2,1H3
InChIKeyDTEVYENNFAPQDL-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.14
Rot. Bonds4

About methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate

methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate (PubChem CID 175820656) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
PubChem CID175820656
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Namemethyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(c2cccnc2)=NN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3/c1-25-16(24)15-9-14(11-3-2-8-21-10-11)22-23(15)12-4-6-13(7-5-12)26-17(18,19)20/h2-8,10,15H,9H2,1H3
InChIKeyDTEVYENNFAPQDL-UHFFFAOYSA-N
XLogP3.14
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate (CID 175820656) is methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate is COC(=O)C1CC(c2cccnc2)=NN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is DTEVYENNFAPQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-25-16(24)15-9-14(11-3-2-8-21-10-11)22-23(15)12-4-6-13(7-5-12)26-17(18,19)20/h2-8,10,15H,9H2,1H3.
What are the key properties of methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate?
methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 365.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pyridin-3-yl-2-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 175820656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).