3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

C20H20N4O2 — CID 3679586

IUPAC3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2/c1-13-12-17(18(25)10-11-21)14(2)23(13)19-15(3)22(4)24(20(19)26)16-8-6-5-7-9-16/h5-9,12H,10H2,1-4H3
InChIKeyGIQOWYANJGWYJP-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.99
Rot. Bonds4

About 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (PubChem CID 3679586) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
PubChem CID3679586
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2/c1-13-12-17(18(25)10-11-21)14(2)23(13)19-15(3)22(4)24(20(19)26)16-8-6-5-7-9-16/h5-9,12H,10H2,1-4H3
InChIKeyGIQOWYANJGWYJP-UHFFFAOYSA-N
XLogP2.99
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (CID 3679586) is 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The InChIKey is GIQOWYANJGWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-12-17(18(25)10-11-21)14(2)23(13)19-15(3)22(4)24(20(19)26)16-8-6-5-7-9-16/h5-9,12H,10H2,1-4H3.
What are the key properties of 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile has a molecular weight of 348.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 3679586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).