N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide

C24H22ClN3O3 — CID 1223768

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C24H22ClN3O3/c1-16-23(17(2)28(27-16)14-18-6-4-3-5-7-18)26-24(29)22-13-12-21(31-22)15-30-20-10-8-19(25)9-11-20/h3-13H,14-15H2,1-2H3,(H,26,29)
InChIKeyNUEFNQJYIIUFCU-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.63
Rot. Bonds7

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 1223768) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
PubChem CID1223768
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C24H22ClN3O3/c1-16-23(17(2)28(27-16)14-18-6-4-3-5-7-18)26-24(29)22-13-12-21(31-22)15-30-20-10-8-19(25)9-11-20/h3-13H,14-15H2,1-2H3,(H,26,29)
InChIKeyNUEFNQJYIIUFCU-UHFFFAOYSA-N
XLogP5.63
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide (CID 1223768) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is NUEFNQJYIIUFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-16-23(17(2)28(27-16)14-18-6-4-3-5-7-18)26-24(29)22-13-12-21(31-22)15-30-20-10-8-19(25)9-11-20/h3-13H,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 1223768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).