3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide

C18H12F5N3O2 — CID 19286725

IUPAC3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1
InChIInChI=1S/C18H12F5N3O2/c1-28-10-4-2-3-9(7-10)18(27)24-12-5-6-26(25-12)8-11-13(19)15(21)17(23)16(22)14(11)20/h2-7H,8H2,1H3,(H,24,25,27)
InChIKeyLMFIJQXJWJPXAE-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.89
Rot. Bonds5

About 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide

3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286725) has the molecular formula C18H12F5N3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19286725
Molecular FormulaC18H12F5N3O2
Molecular Weight397.30 g/mol
Exact Mass397.08
IUPAC Name3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1
InChIInChI=1S/C18H12F5N3O2/c1-28-10-4-2-3-9(7-10)18(27)24-12-5-6-26(25-12)8-11-13(19)15(21)17(23)16(22)14(11)20/h2-7H,8H2,1H3,(H,24,25,27)
InChIKeyLMFIJQXJWJPXAE-UHFFFAOYSA-N
XLogP3.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19398875
4-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286726
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
4-(difluoromethoxy)-3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286821
3-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]benzene-1,3-dicarboxamide
CID 136533551
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19286751
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(difluoromethoxy)benzamide
CID 19283733
4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286865
4-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286680
2-chloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286709
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19285151

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286725) is 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is COc1cccc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1.
What is the InChIKey of 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is LMFIJQXJWJPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O2/c1-28-10-4-2-3-9(7-10)18(27)24-12-5-6-26(25-12)8-11-13(19)15(21)17(23)16(22)14(11)20/h2-7H,8H2,1H3,(H,24,25,27).
What are the key properties of 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?
3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 397.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).