4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane

C23H30ClN3O3 — CID 168964040

IUPAC4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
SMILESC1COC(C2CC2)C1.O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccccc1
InChIInChI=1S/C16H18ClN3O2.C7H12O/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13;1-2-7(8-5-1)6-3-4-6/h1-3,6-7,10,12,18H,4-5,8-9,11H2;6-7H,1-5H2
InChIKeyZWNSBDGXPIXSFK-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.30
Rot. Bonds5

About 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane

4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane (PubChem CID 168964040) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane.

Molecular Properties

Compound Name4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
PubChem CID168964040
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
SMILESC1COC(C2CC2)C1.O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccccc1
InChIInChI=1S/C16H18ClN3O2.C7H12O/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13;1-2-7(8-5-1)6-3-4-6/h1-3,6-7,10,12,18H,4-5,8-9,11H2;6-7H,1-5H2
InChIKeyZWNSBDGXPIXSFK-UHFFFAOYSA-N
XLogP4.30
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane?
The IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane (CID 168964040) is 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane.
What is the SMILES notation for 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane?
The canonical SMILES for 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane is C1COC(C2CC2)C1.O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane?
The InChIKey is ZWNSBDGXPIXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2.C7H12O/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13;1-2-7(8-5-1)6-3-4-6/h1-3,6-7,10,12,18H,4-5,8-9,11H2;6-7H,1-5H2.
What are the key properties of 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane?
4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane has a molecular weight of 431.96 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane is sourced from PubChem (CID 168964040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).