1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C23H29FN6O2 — CID 137104062

IUPAC1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2C(C1)/C(=N/c1ccc(-c3cnn(C)c3)cc1F)NN2C1(C)CCOC1
InChIInChI=1S/C23H29FN6O2/c1-15(31)29-8-6-21-18(13-29)22(27-30(21)23(2)7-9-32-14-23)26-20-5-4-16(10-19(20)24)17-11-25-28(3)12-17/h4-5,10-12,18,21H,6-9,13-14H2,1-3H3,(H,26,27)
InChIKeyNZAVKGGBANGPNW-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.49
Rot. Bonds3

About 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 137104062) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID137104062
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCC2C(C1)/C(=N/c1ccc(-c3cnn(C)c3)cc1F)NN2C1(C)CCOC1
InChIInChI=1S/C23H29FN6O2/c1-15(31)29-8-6-21-18(13-29)22(27-30(21)23(2)7-9-32-14-23)26-20-5-4-16(10-19(20)24)17-11-25-28(3)12-17/h4-5,10-12,18,21H,6-9,13-14H2,1-3H3,(H,26,27)
InChIKeyNZAVKGGBANGPNW-UHFFFAOYSA-N
XLogP2.49
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[3-[[2-Fluoranyl-4-(1-Methylpyrazol-4-Yl)phenyl]amino]-1-[(3~{s})-Oxolan-3-Yl]-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridin-5-Yl]ethanone
CID 121372887
1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121365442
(S)-1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-tetrahydrofuran-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373599
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121376807
1-[3-[4-[3-(difluoromethyl)-1H-pyrazol-4-yl]-2-fluoro-anilino]-1-tetrahydrofuran-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121365546
US9763922, Example 248
CID 121372609
US9763922, Example 262
CID 121372618
US9763922, Example 241
CID 121372619
US9763922, Example 298
CID 121372890
US9763922, Example 305
CID 121372893
US9763922, Example 292
CID 121372894
US9763922, Example 295
CID 121372900

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 137104062) is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCC2C(C1)/C(=N/c1ccc(-c3cnn(C)c3)cc1F)NN2C1(C)CCOC1.
What is the InChIKey of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is NZAVKGGBANGPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-15(31)29-8-6-21-18(13-29)22(27-30(21)23(2)7-9-32-14-23)26-20-5-4-16(10-19(20)24)17-11-25-28(3)12-17/h4-5,10-12,18,21H,6-9,13-14H2,1-3H3,(H,26,27).
What are the key properties of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 440.52 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 137104062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).