2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one

C23H24ClN5O3 — CID 91511331

IUPAC2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one
SMILESCOc1cc(-n2cc3[nH]n(-c4ccc(Cl)cc4)nc-3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C23H24ClN5O3/c1-31-21-14-18(8-9-20(21)32-13-12-27-10-2-3-11-27)28-15-19-22(23(28)30)26-29(25-19)17-6-4-16(24)5-7-17/h4-9,14-15,25H,2-3,10-13H2,1H3
InChIKeyKTEGVYSSFNDDJZ-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.59
Rot. Bonds7

About 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one

2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one (PubChem CID 91511331) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one
PubChem CID91511331
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one
SMILESCOc1cc(-n2cc3[nH]n(-c4ccc(Cl)cc4)nc-3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C23H24ClN5O3/c1-31-21-14-18(8-9-20(21)32-13-12-27-10-2-3-11-27)28-15-19-22(23(28)30)26-29(25-19)17-6-4-16(24)5-7-17/h4-9,14-15,25H,2-3,10-13H2,1H3
InChIKeyKTEGVYSSFNDDJZ-UHFFFAOYSA-N
XLogP3.59
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 67391372
7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one
CID 67215076
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-one
CID 58257147
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 69375156
4-hydroxy-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(4-phenylphenyl)imidazol-2-one
CID 91971094
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 162211527
5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]isoindol-1-ol
CID 91040837
2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 142712885
3-(4-benzylphenyl)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazolidine-2,4-dione
CID 71218001
1-[2-(4-benzyl-2-methoxyphenoxy)ethyl]pyrrolidine
CID 10638790
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one (CID 91511331) is 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one is COc1cc(-n2cc3[nH]n(-c4ccc(Cl)cc4)nc-3c2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one?
The InChIKey is KTEGVYSSFNDDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-31-21-14-18(8-9-20(21)32-13-12-27-10-2-3-11-27)28-15-19-22(23(28)30)26-29(25-19)17-6-4-16(24)5-7-17/h4-9,14-15,25H,2-3,10-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one?
2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one has a molecular weight of 453.93 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,4-d]triazol-4-one is sourced from PubChem (CID 91511331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).