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

C20H22Cl2N4O2 — CID 50907490

IUPAC1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C20H22Cl2N4O2/c1-14-18(19(28)23-9-3-2-6-12-27)24-26(20(14)25-10-4-5-11-25)17-8-7-15(21)13-16(17)22/h4-5,7-8,10-11,13,27H,2-3,6,9,12H2,1H3,(H,23,28)
InChIKeyFXIMAZQXUVYWEV-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.17
Rot. Bonds8

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

1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 50907490) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID50907490
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C20H22Cl2N4O2/c1-14-18(19(28)23-9-3-2-6-12-27)24-26(20(14)25-10-4-5-11-25)17-8-7-15(21)13-16(17)22/h4-5,7-8,10-11,13,27H,2-3,6,9,12H2,1H3,(H,23,28)
InChIKeyFXIMAZQXUVYWEV-UHFFFAOYSA-N
XLogP4.17
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.17
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)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 50907490) is 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is FXIMAZQXUVYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c1-14-18(19(28)23-9-3-2-6-12-27)24-26(20(14)25-10-4-5-11-25)17-8-7-15(21)13-16(17)22/h4-5,7-8,10-11,13,27H,2-3,6,9,12H2,1H3,(H,23,28).
What are the key properties of 1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 4.17, 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)-N-(5-hydroxypentyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 50907490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).