3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile

C17H20ClN5 — CID 86637289

IUPAC3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
SMILESCCc1cnc(Cl)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C17H20ClN5/c1-2-12-9-20-17(18)22-16(12)14-10-21-23(11-14)15(7-8-19)13-5-3-4-6-13/h9-11,13,15H,2-7H2,1H3
InChIKeyRIBGWOKTNRXTBM-UHFFFAOYSA-N
MW329.84 g/mol
LogP4.20
Rot. Bonds5

About 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile

3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile (PubChem CID 86637289) has the molecular formula C17H20ClN5 and a molecular weight of 329.84 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile.

Molecular Properties

Compound Name3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
PubChem CID86637289
Molecular FormulaC17H20ClN5
Molecular Weight329.84 g/mol
Exact Mass329.14
IUPAC Name3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
SMILESCCc1cnc(Cl)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C17H20ClN5/c1-2-12-9-20-17(18)22-16(12)14-10-21-23(11-14)15(7-8-19)13-5-3-4-6-13/h9-11,13,15H,2-7H2,1H3
InChIKeyRIBGWOKTNRXTBM-UHFFFAOYSA-N
XLogP4.20
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The IUPAC name of 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile (CID 86637289) is 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile.
What is the SMILES notation for 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The canonical SMILES for 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile is CCc1cnc(Cl)nc1-c1cnn(C(CC#N)C2CCCC2)c1.
What is the InChIKey of 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
The InChIKey is RIBGWOKTNRXTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5/c1-2-12-9-20-17(18)22-16(12)14-10-21-23(11-14)15(7-8-19)13-5-3-4-6-13/h9-11,13,15H,2-7H2,1H3.
What are the key properties of 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile?
3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile has a molecular weight of 329.84 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-5-ethylpyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile is sourced from PubChem (CID 86637289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).