(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one

C19H17BrN4O3 — CID 99807246

IUPAC(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one
SMILESCOc1ccc(-n2nc(C)c([C@]3(O)C(=O)Nc4ccc(Br)cc43)c2N)cc1
InChIInChI=1S/C19H17BrN4O3/c1-10-16(17(21)24(23-10)12-4-6-13(27-2)7-5-12)19(26)14-9-11(20)3-8-15(14)22-18(19)25/h3-9,26H,21H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyJXRWCLAFVRMWOA-IBGZPJMESA-N
MW429.27 g/mol
LogP2.72
Rot. Bonds3

About (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one

(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one (PubChem CID 99807246) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one
PubChem CID99807246
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one
SMILESCOc1ccc(-n2nc(C)c([C@]3(O)C(=O)Nc4ccc(Br)cc43)c2N)cc1
InChIInChI=1S/C19H17BrN4O3/c1-10-16(17(21)24(23-10)12-4-6-13(27-2)7-5-12)19(26)14-9-11(20)3-8-15(14)22-18(19)25/h3-9,26H,21H2,1-2H3,(H,22,25)/t19-/m0/s1
InChIKeyJXRWCLAFVRMWOA-IBGZPJMESA-N
XLogP2.72
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7428045
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
ethyl 6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carboxylate
CID 56927379
3-[5-amino-1-(2,4-difluorophenyl)-3-methylpyrazol-4-yl]-3-hydroxy-5-propan-2-yl-1H-indol-2-one
CID 4175024
(3R)-3-(5-amino-1-cyclopentyl-3-methylpyrazol-4-yl)-5-fluoro-3-hydroxy-1H-indol-2-one
CID 99807241
(3S)-3-[5-amino-3-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-hydroxy-1H-indol-2-one
CID 2380072
(3R)-3-[5-amino-3-methyl-1-(3-methylphenyl)pyrazol-4-yl]-5,7-dichloro-3-hydroxy-1H-indol-2-one
CID 7428276
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
(3R)-3-[5-amino-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-3-hydroxy-1-methylindol-2-one
CID 7428290
(2'R,3S,3'S)-5-bromo-2'-(hydroxymethyl)-3'-(4-methoxyphenyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71653351
(3R)-5-bromo-3'-methyl-1'-phenylspiro[1H-indole-3,4'-6,7,8,9-tetrahydropyrazolo[5,4-b]quinoline]-2,5'-dione
CID 136776877
5-chloro-3-hydroxy-3-(3-methoxyphenyl)-1H-indol-2-one
CID 22560825

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one (CID 99807246) is (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one is COc1ccc(-n2nc(C)c([C@]3(O)C(=O)Nc4ccc(Br)cc43)c2N)cc1.
What is the InChIKey of (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one?
The InChIKey is JXRWCLAFVRMWOA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-10-16(17(21)24(23-10)12-4-6-13(27-2)7-5-12)19(26)14-9-11(20)3-8-15(14)22-18(19)25/h3-9,26H,21H2,1-2H3,(H,22,25)/t19-/m0/s1.
What are the key properties of (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one?
(3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one has a molecular weight of 429.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-amino-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-5-bromo-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 99807246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).