2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

C15H20ClF2N3O3 — CID 4768435

IUPAC2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCc1c(Cl)c(C(F)F)nn1C(C)C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20ClF2N3O3/c1-9-11(16)12(13(17)18)19-21(9)10(2)14(22)20-5-3-15(4-6-20)23-7-8-24-15/h10,13H,3-8H2,1-2H3
InChIKeyROTMPRFCRZGADO-UHFFFAOYSA-N
MW363.79 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 4768435) has the molecular formula C15H20ClF2N3O3 and a molecular weight of 363.79 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID4768435
Molecular FormulaC15H20ClF2N3O3
Molecular Weight363.79 g/mol
Exact Mass363.12
IUPAC Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESCc1c(Cl)c(C(F)F)nn1C(C)C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20ClF2N3O3/c1-9-11(16)12(13(17)18)19-21(9)10(2)14(22)20-5-3-15(4-6-20)23-7-8-24-15/h10,13H,3-8H2,1-2H3
InChIKeyROTMPRFCRZGADO-UHFFFAOYSA-N
XLogP2.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 4768435) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is ROTMPRFCRZGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N3O3/c1-9-11(16)12(13(17)18)19-21(9)10(2)14(22)20-5-3-15(4-6-20)23-7-8-24-15/h10,13H,3-8H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 363.79 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 4768435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).