5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide

C26H20Cl2N4O2 — CID 91335134

IUPAC5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2ccccc2Cl)c(Oc2ccc(Cl)cc2)c1C#N)c1ccccc1
InChIInChI=1S/C26H20Cl2N4O2/c1-26(2,17-8-4-3-5-9-17)30-24(33)23-20(16-29)25(34-19-14-12-18(27)13-15-19)32(31-23)22-11-7-6-10-21(22)28/h3-15H,1-2H3,(H,30,33)
InChIKeySGDDKZZATXIJQC-UHFFFAOYSA-N
MW491.38 g/mol
LogP6.51
Rot. Bonds6

About 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide

5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide (PubChem CID 91335134) has the molecular formula C26H20Cl2N4O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide
PubChem CID91335134
Molecular FormulaC26H20Cl2N4O2
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Name5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2ccccc2Cl)c(Oc2ccc(Cl)cc2)c1C#N)c1ccccc1
InChIInChI=1S/C26H20Cl2N4O2/c1-26(2,17-8-4-3-5-9-17)30-24(33)23-20(16-29)25(34-19-14-12-18(27)13-15-19)32(31-23)22-11-7-6-10-21(22)28/h3-15H,1-2H3,(H,30,33)
InChIKeySGDDKZZATXIJQC-UHFFFAOYSA-N
XLogP6.51
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide (CID 91335134) is 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide is CC(C)(NC(=O)c1nn(-c2ccccc2Cl)c(Oc2ccc(Cl)cc2)c1C#N)c1ccccc1.
What is the InChIKey of 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide?
The InChIKey is SGDDKZZATXIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2/c1-26(2,17-8-4-3-5-9-17)30-24(33)23-20(16-29)25(34-19-14-12-18(27)13-15-19)32(31-23)22-11-7-6-10-21(22)28/h3-15H,1-2H3,(H,30,33).
What are the key properties of 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide?
5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide has a molecular weight of 491.38 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-1-(2-chlorophenyl)-4-cyano-N-(2-phenylpropan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 91335134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).