5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide

C28H30ClN3O3 — CID 19450639

IUPAC5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)cc1
InChIInChI=1S/C28H30ClN3O3/c1-5-18(2)22-9-11-24(12-10-22)34-17-25-13-14-26(35-25)28(33)30-27-19(3)31-32(20(27)4)16-21-7-6-8-23(29)15-21/h6-15,18H,5,16-17H2,1-4H3,(H,30,33)
InChIKeyIAAYBWXYFQJRBO-UHFFFAOYSA-N
MW492.02 g/mol
LogP7.14
Rot. Bonds9

About 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide (PubChem CID 19450639) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
PubChem CID19450639
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
SMILESCCC(C)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)cc1
InChIInChI=1S/C28H30ClN3O3/c1-5-18(2)22-9-11-24(12-10-22)34-17-25-13-14-26(35-25)28(33)30-27-19(3)31-32(20(27)4)16-21-7-6-8-23(29)15-21/h6-15,18H,5,16-17H2,1-4H3,(H,30,33)
InChIKeyIAAYBWXYFQJRBO-UHFFFAOYSA-N
XLogP7.14
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19346560
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19396034
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19411485
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463228
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19346518
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19395994
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19394132
5-[(4-bromophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337929
5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19450427
5-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19411804
methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337987
5-[(2,4-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337889

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide (CID 19450639) is 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)cc1.
What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
The InChIKey is IAAYBWXYFQJRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-5-18(2)22-9-11-24(12-10-22)34-17-25-13-14-26(35-25)28(33)30-27-19(3)31-32(20(27)4)16-21-7-6-8-23(29)15-21/h6-15,18H,5,16-17H2,1-4H3,(H,30,33).
What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide?
5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19450639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).