N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C21H22Cl2N4O — CID 24768467

IUPACN-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C21H22Cl2N4O/c1-14-19(20(28)24-16-7-3-2-4-8-16)25-27(21(14)26-11-5-6-12-26)18-10-9-15(22)13-17(18)23/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,24,28)
InChIKeyIEDOQPJIOGYHSJ-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.34
Rot. Bonds4

About N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 24768467) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID24768467
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC NameN-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C21H22Cl2N4O/c1-14-19(20(28)24-16-7-3-2-4-8-16)25-27(21(14)26-11-5-6-12-26)18-10-9-15(22)13-17(18)23/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,24,28)
InChIKeyIEDOQPJIOGYHSJ-UHFFFAOYSA-N
XLogP5.34
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 24768467) is N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1.
What is the InChIKey of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is IEDOQPJIOGYHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-14-19(20(28)24-16-7-3-2-4-8-16)25-27(21(14)26-11-5-6-12-26)18-10-9-15(22)13-17(18)23/h5-6,9-13,16H,2-4,7-8H2,1H3,(H,24,28).
What are the key properties of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 417.34 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24768467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).