4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one

C18H21ClF3N5O — CID 138484386

IUPAC4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
SMILESO=C1NNC=C(N2CCC3C(CNN3Cc3ccccc3C(F)(F)F)C2)C1Cl
InChIInChI=1S/C18H21ClF3N5O/c19-16-15(8-23-25-17(16)28)26-6-5-14-12(9-26)7-24-27(14)10-11-3-1-2-4-13(11)18(20,21)22/h1-4,8,12,14,16,23-24H,5-7,9-10H2,(H,25,28)
InChIKeyFUGJMFJDKJFEFF-UHFFFAOYSA-N
MW415.85 g/mol
LogP1.80
Rot. Bonds3

About 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one

4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one (PubChem CID 138484386) has the molecular formula C18H21ClF3N5O and a molecular weight of 415.85 g/mol. Its IUPAC name is 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
PubChem CID138484386
Molecular FormulaC18H21ClF3N5O
Molecular Weight415.85 g/mol
Exact Mass415.14
IUPAC Name4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one
SMILESO=C1NNC=C(N2CCC3C(CNN3Cc3ccccc3C(F)(F)F)C2)C1Cl
InChIInChI=1S/C18H21ClF3N5O/c19-16-15(8-23-25-17(16)28)26-6-5-14-12(9-26)7-24-27(14)10-11-3-1-2-4-13(11)18(20,21)22/h1-4,8,12,14,16,23-24H,5-7,9-10H2,(H,25,28)
InChIKeyFUGJMFJDKJFEFF-UHFFFAOYSA-N
XLogP1.80
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one (CID 138484386) is 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one is O=C1NNC=C(N2CCC3C(CNN3Cc3ccccc3C(F)(F)F)C2)C1Cl.
What is the InChIKey of 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
The InChIKey is FUGJMFJDKJFEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O/c19-16-15(8-23-25-17(16)28)26-6-5-14-12(9-26)7-24-27(14)10-11-3-1-2-4-13(11)18(20,21)22/h1-4,8,12,14,16,23-24H,5-7,9-10H2,(H,25,28).
What are the key properties of 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one?
4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one has a molecular weight of 415.85 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]-2,4-dihydro-1H-pyridazin-3-one is sourced from PubChem (CID 138484386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).