5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine

C22H23F2N3O3 — CID 118430459

IUPAC5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine
SMILESCOc1cc(C2CC2)cnc1-n1nc(OC(C)C)c(Oc2c(F)cccc2F)c1C
InChIInChI=1S/C22H23F2N3O3/c1-12(2)29-22-19(30-20-16(23)6-5-7-17(20)24)13(3)27(26-22)21-18(28-4)10-15(11-25-21)14-8-9-14/h5-7,10-12,14H,8-9H2,1-4H3
InChIKeySHPSTULSNPAAKR-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.32
Rot. Bonds7

About 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine

5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine (PubChem CID 118430459) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine
PubChem CID118430459
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine
SMILESCOc1cc(C2CC2)cnc1-n1nc(OC(C)C)c(Oc2c(F)cccc2F)c1C
InChIInChI=1S/C22H23F2N3O3/c1-12(2)29-22-19(30-20-16(23)6-5-7-17(20)24)13(3)27(26-22)21-18(28-4)10-15(11-25-21)14-8-9-14/h5-7,10-12,14H,8-9H2,1-4H3
InChIKeySHPSTULSNPAAKR-UHFFFAOYSA-N
XLogP5.32
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine?
The IUPAC name of 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine (CID 118430459) is 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine.
What is the SMILES notation for 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine?
The canonical SMILES for 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine is COc1cc(C2CC2)cnc1-n1nc(OC(C)C)c(Oc2c(F)cccc2F)c1C.
What is the InChIKey of 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine?
The InChIKey is SHPSTULSNPAAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-12(2)29-22-19(30-20-16(23)6-5-7-17(20)24)13(3)27(26-22)21-18(28-4)10-15(11-25-21)14-8-9-14/h5-7,10-12,14H,8-9H2,1-4H3.
What are the key properties of 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine?
5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine has a molecular weight of 415.44 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-(2,6-difluorophenoxy)-5-methyl-3-propan-2-yloxypyrazol-1-yl]-3-methoxypyridine is sourced from PubChem (CID 118430459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).