methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate

C18H22FN3O2 — CID 45173876

IUPACmethyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
SMILESCOC(=O)CCC(C)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C18H22FN3O2/c1-12(7-8-17(23)24-2)22-10-9-16-14(11-22)18(21-20-16)13-5-3-4-6-15(13)19/h3-6,12H,7-11H2,1-2H3,(H,20,21)
InChIKeyRVLPFENYZHWPAL-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.92
Rot. Bonds5

About methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate

methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate (PubChem CID 45173876) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
PubChem CID45173876
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Namemethyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate
SMILESCOC(=O)CCC(C)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C18H22FN3O2/c1-12(7-8-17(23)24-2)22-10-9-16-14(11-22)18(21-20-16)13-5-3-4-6-15(13)19/h3-6,12H,7-11H2,1-2H3,(H,20,21)
InChIKeyRVLPFENYZHWPAL-UHFFFAOYSA-N
XLogP2.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
The IUPAC name of methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate (CID 45173876) is methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate.
What is the SMILES notation for methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
The canonical SMILES for methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate is COC(=O)CCC(C)N1CCc2[nH]nc(-c3ccccc3F)c2C1.
What is the InChIKey of methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
The InChIKey is RVLPFENYZHWPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12(7-8-17(23)24-2)22-10-9-16-14(11-22)18(21-20-16)13-5-3-4-6-15(13)19/h3-6,12H,7-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate?
methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate has a molecular weight of 331.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pentanoate is sourced from PubChem (CID 45173876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).