5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

C21H22Cl2N4O2 — CID 71561754

IUPAC5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C(C)C
InChIInChI=1S/C21H22Cl2N4O2/c1-13(2)27(12-15-7-6-10-24-11-15)20(28)18-14(3)25-26(4)21(18)29-17-9-5-8-16(22)19(17)23/h5-11,13H,12H2,1-4H3
InChIKeyXIJDQANFFYYQGL-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.27
Rot. Bonds6

About 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 71561754) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID71561754
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC Name5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C(C)C
InChIInChI=1S/C21H22Cl2N4O2/c1-13(2)27(12-15-7-6-10-24-11-15)20(28)18-14(3)25-26(4)21(18)29-17-9-5-8-16(22)19(17)23/h5-11,13H,12H2,1-4H3
InChIKeyXIJDQANFFYYQGL-UHFFFAOYSA-N
XLogP5.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (CID 71561754) is 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N(Cc1cccnc1)C(C)C.
What is the InChIKey of 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is XIJDQANFFYYQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-13(2)27(12-15-7-6-10-24-11-15)20(28)18-14(3)25-26(4)21(18)29-17-9-5-8-16(22)19(17)23/h5-11,13H,12H2,1-4H3.
What are the key properties of 5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
5-(2,3-dichlorophenoxy)-1,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 433.34 g/mol, XLogP of 5.27, 6 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-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).