3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile

C22H20ClN5O2 — CID 166273118

IUPAC3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
SMILESCOc1ccc(CN2CCC(Nc3ccn(-c4ccc(C#N)cc4Cl)n3)C2=O)cc1
InChIInChI=1S/C22H20ClN5O2/c1-30-17-5-2-15(3-6-17)14-27-10-8-19(22(27)29)25-21-9-11-28(26-21)20-7-4-16(13-24)12-18(20)23/h2-7,9,11-12,19H,8,10,14H2,1H3,(H,25,26)
InChIKeyUAZOZJXFGMBHNN-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.62
Rot. Bonds6

About 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile

3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile (PubChem CID 166273118) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
PubChem CID166273118
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
SMILESCOc1ccc(CN2CCC(Nc3ccn(-c4ccc(C#N)cc4Cl)n3)C2=O)cc1
InChIInChI=1S/C22H20ClN5O2/c1-30-17-5-2-15(3-6-17)14-27-10-8-19(22(27)29)25-21-9-11-28(26-21)20-7-4-16(13-24)12-18(20)23/h2-7,9,11-12,19H,8,10,14H2,1H3,(H,25,26)
InChIKeyUAZOZJXFGMBHNN-UHFFFAOYSA-N
XLogP3.62
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile (CID 166273118) is 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile is COc1ccc(CN2CCC(Nc3ccn(-c4ccc(C#N)cc4Cl)n3)C2=O)cc1.
What is the InChIKey of 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
The InChIKey is UAZOZJXFGMBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-30-17-5-2-15(3-6-17)14-27-10-8-19(22(27)29)25-21-9-11-28(26-21)20-7-4-16(13-24)12-18(20)23/h2-7,9,11-12,19H,8,10,14H2,1H3,(H,25,26).
What are the key properties of 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile has a molecular weight of 421.89 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 166273118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).