N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

C24H17F6N3O3 — CID 4056152

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C24H17F6N3O3/c1-11-23(12(2)33(32-11)9-16-18(26)20(28)22(30)21(29)19(16)27)31-24(34)17-8-7-15(36-17)10-35-14-5-3-13(25)4-6-14/h3-8H,9-10H2,1-2H3,(H,31,34)
InChIKeyQCPMERATGLKFHE-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.81
Rot. Bonds7

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 4056152) has the molecular formula C24H17F6N3O3 and a molecular weight of 509.41 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID4056152
Molecular FormulaC24H17F6N3O3
Molecular Weight509.41 g/mol
Exact Mass509.12
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C24H17F6N3O3/c1-11-23(12(2)33(32-11)9-16-18(26)20(28)22(30)21(29)19(16)27)31-24(34)17-8-7-15(36-17)10-35-14-5-3-13(25)4-6-14/h3-8H,9-10H2,1-2H3,(H,31,34)
InChIKeyQCPMERATGLKFHE-UHFFFAOYSA-N
XLogP5.81
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-Dimethyl-1H-pyrazol-1-YL)methyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 20876955
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-ethylphenyl)-2-furamide
CID 1224519
N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-[(2,5-dichlorophenoxy)methyl]-2-furamide
CID 1766092
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-5-({2-nitro-4-methylphenoxy}methyl)-2-furamide
CID 4161838
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)-2-furamide
CID 831746
5-[(3,5-Dimethyl-1H-pyrazol-1-YL)methyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 20876954
5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-furancarboxamide
CID 1017819
5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-2-furamide
CID 2166680
5-[(2,4-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-pyrazolyl]-2-furancarboxamide
CID 5147767
5-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-2-furamide
CID 5075156
5-(methoxymethyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-furamide
CID 16189939
3-[5-(2-Fluorophenoxy)-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]-N-[(furan-2-YL)methyl]propanamide
CID 46042765

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 4056152) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is QCPMERATGLKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O3/c1-11-23(12(2)33(32-11)9-16-18(26)20(28)22(30)21(29)19(16)27)31-24(34)17-8-7-15(36-17)10-35-14-5-3-13(25)4-6-14/h3-8H,9-10H2,1-2H3,(H,31,34).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 4056152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).