2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile

C22H20ClN5O2 — CID 68969999

IUPAC2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(N2CCCC2=O)[nH]c1=O
InChIInChI=1S/C22H20ClN5O2/c1-13-18(14(2)28(26-13)17-7-5-16(12-24)19(23)11-17)10-15-6-8-20(25-22(15)30)27-9-3-4-21(27)29/h5-8,11H,3-4,9-10H2,1-2H3,(H,25,30)
InChIKeySMBZQRHDJWYWPC-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.42
Rot. Bonds4

About 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile

2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile (PubChem CID 68969999) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
PubChem CID68969999
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(N2CCCC2=O)[nH]c1=O
InChIInChI=1S/C22H20ClN5O2/c1-13-18(14(2)28(26-13)17-7-5-16(12-24)19(23)11-17)10-15-6-8-20(25-22(15)30)27-9-3-4-21(27)29/h5-8,11H,3-4,9-10H2,1-2H3,(H,25,30)
InChIKeySMBZQRHDJWYWPC-UHFFFAOYSA-N
XLogP3.42
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53416774
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2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
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CID 81276261
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4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 57400048

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile (CID 68969999) is 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(N2CCCC2=O)[nH]c1=O.
What is the InChIKey of 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile?
The InChIKey is SMBZQRHDJWYWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-13-18(14(2)28(26-13)17-7-5-16(12-24)19(23)11-17)10-15-6-8-20(25-22(15)30)27-9-3-4-21(27)29/h5-8,11H,3-4,9-10H2,1-2H3,(H,25,30).
What are the key properties of 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile?
2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile has a molecular weight of 421.89 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 68969999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).