methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate

C19H23BrN4O4 — CID 167120892

IUPACmethyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C)cc2C(N)=O)cc1Br
InChIInChI=1S/C19H23BrN4O4/c1-11-5-6-28-10-16(11)24-9-14(18(21)26)19(23-24)22-13-4-3-12(15(20)8-13)7-17(25)27-2/h3-4,8-9,11,16H,5-7,10H2,1-2H3,(H2,21,26)(H,22,23)/t11-,16?/m0/s1
InChIKeyPWOQJRGNTAACEC-CHPOKUKFSA-N
MW451.32 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate

methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate (PubChem CID 167120892) has the molecular formula C19H23BrN4O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
PubChem CID167120892
Molecular FormulaC19H23BrN4O4
Molecular Weight451.32 g/mol
Exact Mass450.09
IUPAC Namemethyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C)cc2C(N)=O)cc1Br
InChIInChI=1S/C19H23BrN4O4/c1-11-5-6-28-10-16(11)24-9-14(18(21)26)19(23-24)22-13-4-3-12(15(20)8-13)7-17(25)27-2/h3-4,8-9,11,16H,5-7,10H2,1-2H3,(H2,21,26)(H,22,23)/t11-,16?/m0/s1
InChIKeyPWOQJRGNTAACEC-CHPOKUKFSA-N
XLogP2.80
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 174013032
methane;methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate;methyl 2-[4-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 165087406
methyl 2-[5-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
CID 174013057
3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013065
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(3R,4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013064
3-[(2-hydroxy-7-methyl-1,2-benzoxaborinin-6-yl)amino]-1-[(4S)-4-methyloxan-3-yl]pyrazole-4-carboxamide
CID 174013739
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate (CID 167120892) is methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nn(C3COCC[C@@H]3C)cc2C(N)=O)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate?
The InChIKey is PWOQJRGNTAACEC-CHPOKUKFSA-N. The full InChI is InChI=1S/C19H23BrN4O4/c1-11-5-6-28-10-16(11)24-9-14(18(21)26)19(23-24)22-13-4-3-12(15(20)8-13)7-17(25)27-2/h3-4,8-9,11,16H,5-7,10H2,1-2H3,(H2,21,26)(H,22,23)/t11-,16?/m0/s1.
What are the key properties of methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate?
methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate has a molecular weight of 451.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]phenyl]acetate is sourced from PubChem (CID 167120892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).