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

C22H26Cl2N4O2 — CID 50907705

IUPAC1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIInChI=1S/C22H26Cl2N4O2/c1-14-7-8-15(2)27(14)22-16(3)20(21(30)25-11-5-4-6-12-29)26-28(22)19-10-9-17(23)13-18(19)24/h7-10,13,29H,4-6,11-12H2,1-3H3,(H,25,30)
InChIKeyRRKHFMZRDDPEFW-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.79
Rot. Bonds8

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

1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide (PubChem CID 50907705) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide
PubChem CID50907705
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIInChI=1S/C22H26Cl2N4O2/c1-14-7-8-15(2)27(14)22-16(3)20(21(30)25-11-5-4-6-12-29)26-28(22)19-10-9-17(23)13-18(19)24/h7-10,13,29H,4-6,11-12H2,1-3H3,(H,25,30)
InChIKeyRRKHFMZRDDPEFW-UHFFFAOYSA-N
XLogP4.79
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide (CID 50907705) is 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is RRKHFMZRDDPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-14-7-8-15(2)27(14)22-16(3)20(21(30)25-11-5-4-6-12-29)26-28(22)19-10-9-17(23)13-18(19)24/h7-10,13,29H,4-6,11-12H2,1-3H3,(H,25,30).
What are the key properties of 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-(5-hydroxypentyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 50907705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).