[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C22H18ClN3O2 — CID 108811391

IUPAC[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)oc2ccccc12
InChIInChI=1S/C22H18ClN3O2/c1-13-16-4-2-3-5-19(16)28-21(13)22(27)26-11-10-18-17(12-26)20(25-24-18)14-6-8-15(23)9-7-14/h2-9H,10-12H2,1H3,(H,24,25)
InChIKeyOFTXXIKURJZRMZ-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.98
Rot. Bonds2

About [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 108811391) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID108811391
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)oc2ccccc12
InChIInChI=1S/C22H18ClN3O2/c1-13-16-4-2-3-5-19(16)28-21(13)22(27)26-11-10-18-17(12-26)20(25-24-18)14-6-8-15(23)9-7-14/h2-9H,10-12H2,1H3,(H,24,25)
InChIKeyOFTXXIKURJZRMZ-UHFFFAOYSA-N
XLogP4.98
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 108811391) is [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)oc2ccccc12.
What is the InChIKey of [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is OFTXXIKURJZRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-13-16-4-2-3-5-19(16)28-21(13)22(27)26-11-10-18-17(12-26)20(25-24-18)14-6-8-15(23)9-7-14/h2-9H,10-12H2,1H3,(H,24,25).
What are the key properties of [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 391.86 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 108811391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).