[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

C21H20Cl2N4O2 — CID 71561619

IUPAC[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C21H20Cl2N4O2/c1-13-18(20(28)27-11-5-8-16(27)14-6-4-10-24-12-14)21(26(2)25-13)29-17-9-3-7-15(22)19(17)23/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3
InChIKeyULAOIKVMGZONFX-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.20
Rot. Bonds4

About [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 71561619) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID71561619
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C21H20Cl2N4O2/c1-13-18(20(28)27-11-5-8-16(27)14-6-4-10-24-12-14)21(26(2)25-13)29-17-9-3-7-15(22)19(17)23/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3
InChIKeyULAOIKVMGZONFX-UHFFFAOYSA-N
XLogP5.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 71561754
5-(2,3-dichlorophenoxy)-N-ethyl-1,3-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 71561753
5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(1,3-thiazol-5-ylmethyl)pyrazole-4-carboxamide
CID 71561755
[5-(2-Fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71559936
[5-(3-Chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71559937
[5-(2-Chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561365
[5-(2,3-Dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561366
[5-(2,3-Difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561367
[5-(2,4-Dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561368
[5-(2-Chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561370
(1,3-Dimethyl-5-phenoxypyrazol-4-yl)-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561502
[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-[(2R)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 71561504

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 71561619) is [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1.
What is the InChIKey of [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is ULAOIKVMGZONFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-13-18(20(28)27-11-5-8-16(27)14-6-4-10-24-12-14)21(26(2)25-13)29-17-9-3-7-15(22)19(17)23/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3.
What are the key properties of [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 431.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 71561619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).