4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one

C21H25N5O3 — CID 86271143

IUPAC4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one
SMILESCOc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccn(C)n3)nn(C)c2=O)cc1
InChIInChI=1S/C21H25N5O3/c1-25-9-8-18(23-25)17-10-15(17)13-29-20-11-19(21(27)26(2)24-20)22-12-14-4-6-16(28-3)7-5-14/h4-9,11,15,17,22H,10,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyIXIUJQDNIODVMR-WBVHZDCISA-N
MW395.46 g/mol
LogP2.32
Rot. Bonds8

About 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one

4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one (PubChem CID 86271143) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one
PubChem CID86271143
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one
SMILESCOc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccn(C)n3)nn(C)c2=O)cc1
InChIInChI=1S/C21H25N5O3/c1-25-9-8-18(23-25)17-10-15(17)13-29-20-11-19(21(27)26(2)24-20)22-12-14-4-6-16(28-3)7-5-14/h4-9,11,15,17,22H,10,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyIXIUJQDNIODVMR-WBVHZDCISA-N
XLogP2.32
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one (CID 86271143) is 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one is COc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccn(C)n3)nn(C)c2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one?
The InChIKey is IXIUJQDNIODVMR-WBVHZDCISA-N. The full InChI is InChI=1S/C21H25N5O3/c1-25-9-8-18(23-25)17-10-15(17)13-29-20-11-19(21(27)26(2)24-20)22-12-14-4-6-16(28-3)7-5-14/h4-9,11,15,17,22H,10,12-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one?
4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one has a molecular weight of 395.46 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-2-methyl-6-[[(1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 86271143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).