5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one

C18H20ClFN4O2 — CID 138483745

IUPAC5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3ccc(F)cc3C3CC3)C(O)C2)c1Cl
InChIInChI=1S/C18H20ClFN4O2/c19-17-15(8-21-22-18(17)26)23-5-6-24(16(25)10-23)9-12-3-4-13(20)7-14(12)11-1-2-11/h3-4,7-8,11,16,25H,1-2,5-6,9-10H2,(H,22,26)
InChIKeyRKCLQUGKEZARNX-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.08
Rot. Bonds4

About 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483745) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483745
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3ccc(F)cc3C3CC3)C(O)C2)c1Cl
InChIInChI=1S/C18H20ClFN4O2/c19-17-15(8-21-22-18(17)26)23-5-6-24(16(25)10-23)9-12-3-4-13(20)7-14(12)11-1-2-11/h3-4,7-8,11,16,25H,1-2,5-6,9-10H2,(H,22,26)
InChIKeyRKCLQUGKEZARNX-UHFFFAOYSA-N
XLogP2.08
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one (CID 138483745) is 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(Cc3ccc(F)cc3C3CC3)C(O)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is RKCLQUGKEZARNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c19-17-15(8-21-22-18(17)26)23-5-6-24(16(25)10-23)9-12-3-4-13(20)7-14(12)11-1-2-11/h3-4,7-8,11,16,25H,1-2,5-6,9-10H2,(H,22,26).
What are the key properties of 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 378.84 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(2-cyclopropyl-4-fluorophenyl)methyl]-3-hydroxypiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).