3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide

C19H15F4N3O3 — CID 19408001

IUPAC3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)cc1OC
InChIInChI=1S/C19H15F4N3O3/c1-28-15-4-3-10(5-16(15)29-2)19(27)25-11-7-24-26(8-11)9-12-13(20)6-14(21)18(23)17(12)22/h3-8H,9H2,1-2H3,(H,25,27)
InChIKeyRJBWYOCGCFPYED-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.76
Rot. Bonds6

About 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide

3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19408001) has the molecular formula C19H15F4N3O3 and a molecular weight of 409.34 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19408001
Molecular FormulaC19H15F4N3O3
Molecular Weight409.34 g/mol
Exact Mass409.10
IUPAC Name3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)cc1OC
InChIInChI=1S/C19H15F4N3O3/c1-28-15-4-3-10(5-16(15)29-2)19(27)25-11-7-24-26(8-11)9-12-13(20)6-14(21)18(23)17(12)22/h3-8H,9H2,1-2H3,(H,25,27)
InChIKeyRJBWYOCGCFPYED-UHFFFAOYSA-N
XLogP3.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.76
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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 1244331
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19406404
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19406354
1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343619
2,5-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407997
N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440184
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19410376
3,4-dimethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286906
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19397712
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406407
5-[(2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406324

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide (CID 19408001) is 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide is COc1ccc(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is RJBWYOCGCFPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3/c1-28-15-4-3-10(5-16(15)29-2)19(27)25-11-7-24-26(8-11)9-12-13(20)6-14(21)18(23)17(12)22/h3-8H,9H2,1-2H3,(H,25,27).
What are the key properties of 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide?
3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 409.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19408001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).