1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide

C24H30Cl2N4O — CID 50907707

IUPAC1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C24H30Cl2N4O/c1-5-6-7-8-9-14-27-23(31)22-18(4)24(29-16(2)10-11-17(29)3)30(28-22)21-13-12-19(25)15-20(21)26/h10-13,15H,5-9,14H2,1-4H3,(H,27,31)
InChIKeyWHMLWXOXVBGRER-UHFFFAOYSA-N
MW461.44 g/mol
LogP6.60
Rot. Bonds9

About 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide (PubChem CID 50907707) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide
PubChem CID50907707
Molecular FormulaC24H30Cl2N4O
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC Name1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C24H30Cl2N4O/c1-5-6-7-8-9-14-27-23(31)22-18(4)24(29-16(2)10-11-17(29)3)30(28-22)21-13-12-19(25)15-20(21)26/h10-13,15H,5-9,14H2,1-4H3,(H,27,31)
InChIKeyWHMLWXOXVBGRER-UHFFFAOYSA-N
XLogP6.60
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.60
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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Related Compounds

N-cyclohexyl-1-(3,4-dichlorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768473
1-(4-chlorophenyl)-N-cyclohexyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768459
1-(4-chlorophenyl)-4-methyl-N-(piperidin-1-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768460
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768461
1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768465
1-(2,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768466
N-cyclohexyl-1-(2,4-dichlorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768467
1-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 24768468
1-(2,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768469
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768470
1-(3,4-dichlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768472
1-(3,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 24768474

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide (CID 50907707) is 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide is CCCCCCCNC(=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)-N-heptyl-4-methylpyrazole-3-carboxamide?
The InChIKey is WHMLWXOXVBGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O/c1-5-6-7-8-9-14-27-23(31)22-18(4)24(29-16(2)10-11-17(29)3)30(28-22)21-13-12-19(25)15-20(21)26/h10-13,15H,5-9,14H2,1-4H3,(H,27,31).
What are the key properties of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 6.60, 9 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)-N-heptyl-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 50907707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).