3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide

C21H21F2N3O4 — CID 86948044

IUPAC3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C21H21F2N3O4/c1-26-11-15(19(25-26)14-6-5-13(22)9-16(14)23)21(27)24-10-12-7-17(28-2)20(30-4)18(8-12)29-3/h5-9,11H,10H2,1-4H3,(H,24,27)
InChIKeyOZOBKFPGSAYPBA-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.32
Rot. Bonds7

About 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide

3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 86948044) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
PubChem CID86948044
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C21H21F2N3O4/c1-26-11-15(19(25-26)14-6-5-13(22)9-16(14)23)21(27)24-10-12-7-17(28-2)20(30-4)18(8-12)29-3/h5-9,11H,10H2,1-4H3,(H,24,27)
InChIKeyOZOBKFPGSAYPBA-UHFFFAOYSA-N
XLogP3.32
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
CID 86948179
3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86949267
1-benzyl-3-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31446508
3-(2,4-difluorophenyl)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86948198
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153
3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
CID 86948039
3-(2,4-difluorophenyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86948170
2,3,4-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483233
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948212
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86949170
N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 86947969

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide (CID 86948044) is 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide is COc1cc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is OZOBKFPGSAYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-26-11-15(19(25-26)14-6-5-13(22)9-16(14)23)21(27)24-10-12-7-17(28-2)20(30-4)18(8-12)29-3/h5-9,11H,10H2,1-4H3,(H,24,27).
What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide?
3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86948044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).