3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C20H18ClN7 — CID 11689694

IUPAC3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCC1CCN(c2nc3c(Cl)cnn3c(Nc3cccc(C#N)c3)c2C#N)CC1
InChIInChI=1S/C20H18ClN7/c1-13-5-7-27(8-6-13)18-16(11-23)19(28-20(26-18)17(21)12-24-28)25-15-4-2-3-14(9-15)10-22/h2-4,9,12-13,25H,5-8H2,1H3
InChIKeySNQDCCUZFQQWIH-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.11
Rot. Bonds3

About 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 11689694) has the molecular formula C20H18ClN7 and a molecular weight of 391.87 g/mol. Its IUPAC name is 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID11689694
Molecular FormulaC20H18ClN7
Molecular Weight391.87 g/mol
Exact Mass391.13
IUPAC Name3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCC1CCN(c2nc3c(Cl)cnn3c(Nc3cccc(C#N)c3)c2C#N)CC1
InChIInChI=1S/C20H18ClN7/c1-13-5-7-27(8-6-13)18-16(11-23)19(28-20(26-18)17(21)12-24-28)25-15-4-2-3-14(9-15)10-22/h2-4,9,12-13,25H,5-8H2,1H3
InChIKeySNQDCCUZFQQWIH-UHFFFAOYSA-N
XLogP4.11
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 11689694) is 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is CC1CCN(c2nc3c(Cl)cnn3c(Nc3cccc(C#N)c3)c2C#N)CC1.
What is the InChIKey of 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is SNQDCCUZFQQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7/c1-13-5-7-27(8-6-13)18-16(11-23)19(28-20(26-18)17(21)12-24-28)25-15-4-2-3-14(9-15)10-22/h2-4,9,12-13,25H,5-8H2,1H3.
What are the key properties of 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 391.87 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(3-cyanoanilino)-5-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 11689694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).