[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

C24H24ClN3O3 — CID 18287222

IUPAC[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)cc2)c(C)c1Cl
InChIInChI=1S/C24H24ClN3O3/c1-15-23(25)16(2)28(26-15)19-8-5-17(6-9-19)24(29)27-11-3-4-20(27)18-7-10-21-22(14-18)31-13-12-30-21/h5-10,14,20H,3-4,11-13H2,1-2H3
InChIKeyWQVIRTALDIPEPF-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.89
Rot. Bonds3

About [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone

[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (PubChem CID 18287222) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
PubChem CID18287222
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)cc2)c(C)c1Cl
InChIInChI=1S/C24H24ClN3O3/c1-15-23(25)16(2)28(26-15)19-8-5-17(6-9-19)24(29)27-11-3-4-20(27)18-7-10-21-22(14-18)31-13-12-30-21/h5-10,14,20H,3-4,11-13H2,1-2H3
InChIKeyWQVIRTALDIPEPF-UHFFFAOYSA-N
XLogP4.89
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone (CID 18287222) is [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is Cc1nn(-c2ccc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)cc2)c(C)c1Cl.
What is the InChIKey of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WQVIRTALDIPEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-15-23(25)16(2)28(26-15)19-8-5-17(6-9-19)24(29)27-11-3-4-20(27)18-7-10-21-22(14-18)31-13-12-30-21/h5-10,14,20H,3-4,11-13H2,1-2H3.
What are the key properties of [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone?
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone has a molecular weight of 437.93 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 18287222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).