N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide

C28H23ClFN3O3 — CID 19393652

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc(COc2cccc3ccccc23)o1
InChIInChI=1S/C28H23ClFN3O3/c1-17-27(18(2)33(32-17)15-22-23(29)10-6-11-24(22)30)31-28(34)26-14-13-20(36-26)16-35-25-12-5-8-19-7-3-4-9-21(19)25/h3-14H,15-16H2,1-2H3,(H,31,34)
InChIKeyOTEYJQJVULGKSI-UHFFFAOYSA-N
MW503.96 g/mol
LogP6.92
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide (PubChem CID 19393652) has the molecular formula C28H23ClFN3O3 and a molecular weight of 503.96 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
PubChem CID19393652
Molecular FormulaC28H23ClFN3O3
Molecular Weight503.96 g/mol
Exact Mass503.14
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc(COc2cccc3ccccc23)o1
InChIInChI=1S/C28H23ClFN3O3/c1-17-27(18(2)33(32-17)15-22-23(29)10-6-11-24(22)30)31-28(34)26-14-13-20(36-26)16-35-25-12-5-8-19-7-3-4-9-21(19)25/h3-14H,15-16H2,1-2H3,(H,31,34)
InChIKeyOTEYJQJVULGKSI-UHFFFAOYSA-N
XLogP6.92
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19393742
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19337718
methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19393782
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19335530
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19402061
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19393892
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19336014
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19335572
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19411905
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19396570
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19339273
5-[(2-bromophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19450231

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide (CID 19393652) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1ccc(COc2cccc3ccccc23)o1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide?
The InChIKey is OTEYJQJVULGKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O3/c1-17-27(18(2)33(32-17)15-22-23(29)10-6-11-24(22)30)31-28(34)26-14-13-20(36-26)16-35-25-12-5-8-19-7-3-4-9-21(19)25/h3-14H,15-16H2,1-2H3,(H,31,34).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide is sourced from PubChem (CID 19393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).