1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide

C21H18Cl2N6O — CID 162440267

IUPAC1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide
SMILESCc1cn(-c2ccc(Nc3cn(-c4c(Cl)cccc4Cl)nc3C(N)=O)cc2)nc1C
InChIInChI=1S/C21H18Cl2N6O/c1-12-10-28(26-13(12)2)15-8-6-14(7-9-15)25-18-11-29(27-19(18)21(24)30)20-16(22)4-3-5-17(20)23/h3-11,25H,1-2H3,(H2,24,30)
InChIKeyAXOVPHDSEKIENJ-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.82
Rot. Bonds5

About 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide

1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide (PubChem CID 162440267) has the molecular formula C21H18Cl2N6O and a molecular weight of 441.32 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide
PubChem CID162440267
Molecular FormulaC21H18Cl2N6O
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Name1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide
SMILESCc1cn(-c2ccc(Nc3cn(-c4c(Cl)cccc4Cl)nc3C(N)=O)cc2)nc1C
InChIInChI=1S/C21H18Cl2N6O/c1-12-10-28(26-13(12)2)15-8-6-14(7-9-15)25-18-11-29(27-19(18)21(24)30)20-16(22)4-3-5-17(20)23/h3-11,25H,1-2H3,(H2,24,30)
InChIKeyAXOVPHDSEKIENJ-UHFFFAOYSA-N
XLogP4.82
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide (CID 162440267) is 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide is Cc1cn(-c2ccc(Nc3cn(-c4c(Cl)cccc4Cl)nc3C(N)=O)cc2)nc1C.
What is the InChIKey of 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide?
The InChIKey is AXOVPHDSEKIENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O/c1-12-10-28(26-13(12)2)15-8-6-14(7-9-15)25-18-11-29(27-19(18)21(24)30)20-16(22)4-3-5-17(20)23/h3-11,25H,1-2H3,(H2,24,30).
What are the key properties of 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide?
1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-4-[4-(3,4-dimethylpyrazol-1-yl)anilino]pyrazole-3-carboxamide is sourced from PubChem (CID 162440267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).