5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile

C17H14ClN3O2 — CID 67115907

IUPAC5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile
SMILESCc1noc(C)c1-c1c(C#N)c(C)c(Cl)n1-c1ccc(O)cc1
InChIInChI=1S/C17H14ClN3O2/c1-9-14(8-19)16(15-10(2)20-23-11(15)3)21(17(9)18)12-4-6-13(22)7-5-12/h4-7,22H,1-3H3
InChIKeyUGUSIEIEGZHHJO-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.29
Rot. Bonds2

About 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile

5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile (PubChem CID 67115907) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile
PubChem CID67115907
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile
SMILESCc1noc(C)c1-c1c(C#N)c(C)c(Cl)n1-c1ccc(O)cc1
InChIInChI=1S/C17H14ClN3O2/c1-9-14(8-19)16(15-10(2)20-23-11(15)3)21(17(9)18)12-4-6-13(22)7-5-12/h4-7,22H,1-3H3
InChIKeyUGUSIEIEGZHHJO-UHFFFAOYSA-N
XLogP4.29
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-5,6-dihydro-4H-cyclopenta[b]pyrrole-3-carbonitrile
CID 66558368
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carboximidamide
CID 123457690
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl]-3-hydroxythiourea
CID 118071948
4-[4-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
CID 140566192
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-nitrosoethyl)indol-1-yl]phenol
CID 123984363
2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 91199984
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 58392048
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]indol-1-yl]phenol
CID 76774516
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)indol-3-yl] N'-hydroxycarbamimidothioate
CID 87196301
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-1-(4-hydroxyphenyl)pyrazole-4-carbaldehyde
CID 88851136
1-(3-chloro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)indole-3-carbaldehyde
CID 87365150

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile (CID 67115907) is 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile is Cc1noc(C)c1-c1c(C#N)c(C)c(Cl)n1-c1ccc(O)cc1.
What is the InChIKey of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile?
The InChIKey is UGUSIEIEGZHHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-9-14(8-19)16(15-10(2)20-23-11(15)3)21(17(9)18)12-4-6-13(22)7-5-12/h4-7,22H,1-3H3.
What are the key properties of 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile?
5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile has a molecular weight of 327.77 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxyphenyl)-4-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 67115907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).