N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C20H17ClF5N3O3 — CID 19295513

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C)c1Cl
InChIInChI=1S/C20H17ClF5N3O3/c1-9-13(21)10(2)29(28-9)7-3-6-27-20(30)12-5-4-11(32-12)8-31-19-17(25)15(23)14(22)16(24)18(19)26/h4-5H,3,6-8H2,1-2H3,(H,27,30)
InChIKeyWANATBIWEDBXQF-UHFFFAOYSA-N
MW477.82 g/mol
LogP4.84
Rot. Bonds8

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

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19295513) has the molecular formula C20H17ClF5N3O3 and a molecular weight of 477.82 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19295513
Molecular FormulaC20H17ClF5N3O3
Molecular Weight477.82 g/mol
Exact Mass477.09
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C)c1Cl
InChIInChI=1S/C20H17ClF5N3O3/c1-9-13(21)10(2)29(28-9)7-3-6-27-20(30)12-5-4-11(32-12)8-31-19-17(25)15(23)14(22)16(24)18(19)26/h4-5H,3,6-8H2,1-2H3,(H,27,30)
InChIKeyWANATBIWEDBXQF-UHFFFAOYSA-N
XLogP4.84
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19295449
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19295408
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19295430
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448179
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19325807
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19330146
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417083
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295432
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19325923
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19295754
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
CID 19326057

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19295513) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is Cc1nn(CCCNC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is WANATBIWEDBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N3O3/c1-9-13(21)10(2)29(28-9)7-3-6-27-20(30)12-5-4-11(32-12)8-31-19-17(25)15(23)14(22)16(24)18(19)26/h4-5H,3,6-8H2,1-2H3,(H,27,30).
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 477.82 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19295513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).