methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate

C20H18F2N4O3 — CID 86948179

IUPACmethyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H18F2N4O3/c1-26-11-16(18(25-26)15-8-5-13(21)9-17(15)22)19(27)23-10-12-3-6-14(7-4-12)24-20(28)29-2/h3-9,11H,10H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRPAZHBQDPBZHIF-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.47
Rot. Bonds5

About methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 86948179) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID86948179
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Namemethyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H18F2N4O3/c1-26-11-16(18(25-26)15-8-5-13(21)9-17(15)22)19(27)23-10-12-3-6-14(7-4-12)24-20(28)29-2/h3-9,11H,10H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyRPAZHBQDPBZHIF-UHFFFAOYSA-N
XLogP3.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86949267
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948212
3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
3-(2,4-difluorophenyl)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86948198
3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
methyl N-[4-[[(2,5-dichlorobenzoyl)amino]methyl]phenyl]carbamate
CID 47057995
3-(2,4-difluorophenyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86948170
methyl N-[4-[[(2-fluoro-4-methoxybenzoyl)amino]methyl]phenyl]carbamate
CID 87019008
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153
methyl N-[4-[[(5-chloro-2-hydroxybenzoyl)amino]methyl]phenyl]carbamate
CID 47058003

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate (CID 86948179) is methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)cc1.
What is the InChIKey of methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is RPAZHBQDPBZHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-26-11-16(18(25-26)15-8-5-13(21)9-17(15)22)19(27)23-10-12-3-6-14(7-4-12)24-20(28)29-2/h3-9,11H,10H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 400.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 86948179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).