3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide

C23H25F2N5O2 — CID 86949267

IUPAC3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H25F2N5O2/c1-29(2)11-10-26-22(31)16-6-4-15(5-7-16)13-27-23(32)19-14-30(3)28-21(19)18-9-8-17(24)12-20(18)25/h4-9,12,14H,10-11,13H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyCHVVMLRZZGUDQL-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.59
Rot. Bonds8

About 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide

3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 86949267) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID86949267
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H25F2N5O2/c1-29(2)11-10-26-22(31)16-6-4-15(5-7-16)13-27-23(32)19-14-30(3)28-21(19)18-9-8-17(24)12-20(18)25/h4-9,12,14H,10-11,13H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyCHVVMLRZZGUDQL-UHFFFAOYSA-N
XLogP2.59
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 86947969
3-(2,4-difluorophenyl)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86948198
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86949170
3-(2,4-difluorophenyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86948170
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948368
N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-fluorobenzamide
CID 110441661
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86964000
3-(2,4-difluorophenyl)-N-(4-hydroxycyclohexyl)-1-methylpyrazole-4-carboxamide
CID 111137730

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide (CID 86949267) is 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide is CN(C)CCNC(=O)c1ccc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is CHVVMLRZZGUDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-29(2)11-10-26-22(31)16-6-4-15(5-7-16)13-27-23(32)19-14-30(3)28-21(19)18-9-8-17(24)12-20(18)25/h4-9,12,14H,10-11,13H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide?
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86949267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).