2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C19H21ClF2N4O4 — CID 118522729

IUPAC2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESNc1cn(CC(=O)N2CCC3(CC2)OCCO3)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C19H21ClF2N4O4/c20-12-1-2-15(30-18(21)22)13(9-12)17-14(23)10-26(24-17)11-16(27)25-5-3-19(4-6-25)28-7-8-29-19/h1-2,9-10,18H,3-8,11,23H2
InChIKeyDIPBIZDUKLWDPY-UHFFFAOYSA-N
MW442.85 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 118522729) has the molecular formula C19H21ClF2N4O4 and a molecular weight of 442.85 g/mol. Its IUPAC name is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID118522729
Molecular FormulaC19H21ClF2N4O4
Molecular Weight442.85 g/mol
Exact Mass442.12
IUPAC Name2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESNc1cn(CC(=O)N2CCC3(CC2)OCCO3)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C19H21ClF2N4O4/c20-12-1-2-15(30-18(21)22)13(9-12)17-14(23)10-26(24-17)11-16(27)25-5-3-19(4-6-25)28-7-8-29-19/h1-2,9-10,18H,3-8,11,23H2
InChIKeyDIPBIZDUKLWDPY-UHFFFAOYSA-N
XLogP2.75
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 118522729) is 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is Nc1cn(CC(=O)N2CCC3(CC2)OCCO3)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is DIPBIZDUKLWDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O4/c20-12-1-2-15(30-18(21)22)13(9-12)17-14(23)10-26(24-17)11-16(27)25-5-3-19(4-6-25)28-7-8-29-19/h1-2,9-10,18H,3-8,11,23H2.
What are the key properties of 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 442.85 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 118522729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).