2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone

C19H19BrN4O2 — CID 117073106

IUPAC2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C19H19BrN4O2/c20-14-3-1-12(2-4-14)18(25)19(26)24-8-7-16(11-24)22-15-5-6-17-13(9-15)10-21-23-17/h1-6,9-10,16,18,22,25H,7-8,11H2,(H,21,23)
InChIKeyHNPFDUKHKJBWLQ-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.07
Rot. Bonds4

About 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone

2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone (PubChem CID 117073106) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
PubChem CID117073106
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C19H19BrN4O2/c20-14-3-1-12(2-4-14)18(25)19(26)24-8-7-16(11-24)22-15-5-6-17-13(9-15)10-21-23-17/h1-6,9-10,16,18,22,25H,7-8,11H2,(H,21,23)
InChIKeyHNPFDUKHKJBWLQ-UHFFFAOYSA-N
XLogP3.07
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073147
(2R)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073393
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073391
2-(4-bromo-2-fluorophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone
CID 117073165
2-amino-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 117073155
2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]ethanone
CID 117073844
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 117073159
(2R)-2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-phenylethanone
CID 117073044
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073145
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 117073054
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073144
N-(1-methylpyrrolidin-3-yl)-1H-indazol-5-amine
CID 62976152

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone (CID 117073106) is 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone is O=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is HNPFDUKHKJBWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c20-14-3-1-12(2-4-14)18(25)19(26)24-8-7-16(11-24)22-15-5-6-17-13(9-15)10-21-23-17/h1-6,9-10,16,18,22,25H,7-8,11H2,(H,21,23).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone?
2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 415.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 117073106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).