(6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C21H20F3N3O3 — CID 142592401

IUPAC(6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOc1cc(-c2nn(-c3ccc(C(F)(F)F)c(OC)c3)c3c2CO[C@@H](C)C3)ccn1
InChIInChI=1S/C21H20F3N3O3/c1-12-8-17-15(11-30-12)20(13-6-7-25-19(9-13)29-3)26-27(17)14-4-5-16(21(22,23)24)18(10-14)28-2/h4-7,9-10,12H,8,11H2,1-3H3/t12-/m0/s1
InChIKeyCISZANCQRWDETK-LBPRGKRZSA-N
MW419.40 g/mol
LogP4.43
Rot. Bonds4

About (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

(6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 142592401) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name(6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID142592401
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOc1cc(-c2nn(-c3ccc(C(F)(F)F)c(OC)c3)c3c2CO[C@@H](C)C3)ccn1
InChIInChI=1S/C21H20F3N3O3/c1-12-8-17-15(11-30-12)20(13-6-7-25-19(9-13)29-3)26-27(17)14-4-5-16(21(22,23)24)18(10-14)28-2/h4-7,9-10,12H,8,11H2,1-3H3/t12-/m0/s1
InChIKeyCISZANCQRWDETK-LBPRGKRZSA-N
XLogP4.43
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 142592401) is (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is COc1cc(-c2nn(-c3ccc(C(F)(F)F)c(OC)c3)c3c2CO[C@@H](C)C3)ccn1.
What is the InChIKey of (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is CISZANCQRWDETK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-8-17-15(11-30-12)20(13-6-7-25-19(9-13)29-3)26-27(17)14-4-5-16(21(22,23)24)18(10-14)28-2/h4-7,9-10,12H,8,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
(6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 419.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(2-methoxy-4-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 142592401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).