N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

C22H16Cl2FN3O3 — CID 19413216

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C22H16Cl2FN3O3/c23-19-7-1-14(9-20(19)24)11-28-12-16(10-26-28)27-22(29)21-8-6-18(31-21)13-30-17-4-2-15(25)3-5-17/h1-10,12H,11,13H2,(H,27,29)
InChIKeyIVKGJUJMSQSBOX-UHFFFAOYSA-N
MW460.29 g/mol
LogP5.80
Rot. Bonds7

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19413216) has the molecular formula C22H16Cl2FN3O3 and a molecular weight of 460.29 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19413216
Molecular FormulaC22H16Cl2FN3O3
Molecular Weight460.29 g/mol
Exact Mass459.06
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C22H16Cl2FN3O3/c23-19-7-1-14(9-20(19)24)11-28-12-16(10-26-28)27-22(29)21-8-6-18(31-21)13-30-17-4-2-15(25)3-5-17/h1-10,12H,11,13H2,(H,27,29)
InChIKeyIVKGJUJMSQSBOX-UHFFFAOYSA-N
XLogP5.80
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19410019
methyl 4-[[5-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449147
5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450410
5-[(3-chlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19336414
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19412706
methyl 4-[[5-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19336047
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410045
5-[(2-chloro-6-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19459413
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450736
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19459720
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453250
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19403922

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 19413216) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2ccc(F)cc2)o1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is IVKGJUJMSQSBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3/c23-19-7-1-14(9-20(19)24)11-28-12-16(10-26-28)27-22(29)21-8-6-18(31-21)13-30-17-4-2-15(25)3-5-17/h1-10,12H,11,13H2,(H,27,29).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 460.29 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19413216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).