4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one

C19H19F2N7O3 — CID 167438803

IUPAC4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one
SMILESO=C1CN(c2ccc(OCc3c(CO)nnn3-c3ccc(C(F)F)cc3)nn2)CCN1
InChIInChI=1S/C19H19F2N7O3/c20-19(21)12-1-3-13(4-2-12)28-15(14(10-29)23-26-28)11-31-18-6-5-16(24-25-18)27-8-7-22-17(30)9-27/h1-6,19,29H,7-11H2,(H,22,30)
InChIKeyBPKZCNBWMWKTIB-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.00
Rot. Bonds7

About 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one

4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one (PubChem CID 167438803) has the molecular formula C19H19F2N7O3 and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one
PubChem CID167438803
Molecular FormulaC19H19F2N7O3
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC Name4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one
SMILESO=C1CN(c2ccc(OCc3c(CO)nnn3-c3ccc(C(F)F)cc3)nn2)CCN1
InChIInChI=1S/C19H19F2N7O3/c20-19(21)12-1-3-13(4-2-12)28-15(14(10-29)23-26-28)11-31-18-6-5-16(24-25-18)27-8-7-22-17(30)9-27/h1-6,19,29H,7-11H2,(H,22,30)
InChIKeyBPKZCNBWMWKTIB-UHFFFAOYSA-N
XLogP1.00
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
The IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one (CID 167438803) is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
The canonical SMILES for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one is O=C1CN(c2ccc(OCc3c(CO)nnn3-c3ccc(C(F)F)cc3)nn2)CCN1.
What is the InChIKey of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
The InChIKey is BPKZCNBWMWKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7O3/c20-19(21)12-1-3-13(4-2-12)28-15(14(10-29)23-26-28)11-31-18-6-5-16(24-25-18)27-8-7-22-17(30)9-27/h1-6,19,29H,7-11H2,(H,22,30).
What are the key properties of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one?
4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one has a molecular weight of 431.40 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-(hydroxymethyl)triazol-4-yl]methoxy]pyridazin-3-yl]piperazin-2-one is sourced from PubChem (CID 167438803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).