4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

C20H23FN6O2 — CID 90454506

IUPAC4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)n(C)n1
InChIInChI=1S/C20H23FN6O2/c1-12-6-15(26(2)24-12)10-23-18-8-19(25-27(3)20(18)28)29-11-13-7-16(13)17-5-4-14(21)9-22-17/h4-6,8-9,13,16,23H,7,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyCGFLCFSODFCTIF-CJNGLKHVSA-N
MW398.44 g/mol
LogP2.15
Rot. Bonds7

About 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one

4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (PubChem CID 90454506) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
PubChem CID90454506
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one
SMILESCc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)n(C)n1
InChIInChI=1S/C20H23FN6O2/c1-12-6-15(26(2)24-12)10-23-18-8-19(25-27(3)20(18)28)29-11-13-7-16(13)17-5-4-14(21)9-22-17/h4-6,8-9,13,16,23H,7,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyCGFLCFSODFCTIF-CJNGLKHVSA-N
XLogP2.15
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one (CID 90454506) is 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
The InChIKey is CGFLCFSODFCTIF-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-12-6-15(26(2)24-12)10-23-18-8-19(25-27(3)20(18)28)29-11-13-7-16(13)17-5-4-14(21)9-22-17/h4-6,8-9,13,16,23H,7,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one?
4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one has a molecular weight of 398.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrazol-3-yl)methylamino]-6-[[(1S,2S)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 90454506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).