4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide

C20H28ClN3O3 — CID 56964969

IUPAC4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCCCCOc1ccc(C(CO)NC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C20H28ClN3O3/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-25)22-20(26)19-18(21)16(5-2)23-24(19)3/h8-11,17,25H,4-7,12-13H2,1-3H3,(H,22,26)
InChIKeyRURQNPHCDUEDRF-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.67
Rot. Bonds10

About 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide

4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 56964969) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID56964969
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCCCCOc1ccc(C(CO)NC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C20H28ClN3O3/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-25)22-20(26)19-18(21)16(5-2)23-24(19)3/h8-11,17,25H,4-7,12-13H2,1-3H3,(H,22,26)
InChIKeyRURQNPHCDUEDRF-UHFFFAOYSA-N
XLogP3.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.67
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 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide (CID 56964969) is 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide is CCCCCOc1ccc(C(CO)NC(=O)c2c(Cl)c(CC)nn2C)cc1.
What is the InChIKey of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is RURQNPHCDUEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-4-6-7-12-27-15-10-8-14(9-11-15)17(13-25)22-20(26)19-18(21)16(5-2)23-24(19)3/h8-11,17,25H,4-7,12-13H2,1-3H3,(H,22,26).
What are the key properties of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56964969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).