1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide

C22H26Cl2N4O — CID 50907495

IUPAC1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide
SMILESCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C22H26Cl2N4O/c1-5-6-7-12-25-21(29)20-16(4)22(27-14(2)8-9-15(27)3)28(26-20)19-11-10-17(23)13-18(19)24/h8-11,13H,5-7,12H2,1-4H3,(H,25,29)
InChIKeyCMHCZVLVBJHYLV-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.82
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide (PubChem CID 50907495) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide
PubChem CID50907495
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC Name1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide
SMILESCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C22H26Cl2N4O/c1-5-6-7-12-25-21(29)20-16(4)22(27-14(2)8-9-15(27)3)28(26-20)19-11-10-17(23)13-18(19)24/h8-11,13H,5-7,12H2,1-4H3,(H,25,29)
InChIKeyCMHCZVLVBJHYLV-UHFFFAOYSA-N
XLogP5.82
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide (CID 50907495) is 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide is CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide?
The InChIKey is CMHCZVLVBJHYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O/c1-5-6-7-12-25-21(29)20-16(4)22(27-14(2)8-9-15(27)3)28(26-20)19-11-10-17(23)13-18(19)24/h8-11,13H,5-7,12H2,1-4H3,(H,25,29).
What are the key properties of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide has a molecular weight of 433.38 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 50907495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).