2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile

C22H18ClN5 — CID 155514533

IUPAC2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2ccccc2n1
InChIInChI=1S/C22H18ClN5/c1-15(25-22-9-8-16-4-2-3-5-20(16)26-22)14-28-11-10-21(27-28)17-6-7-18(13-24)19(23)12-17/h2-12,15H,14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyGAVSENRKYJKPHE-HNNXBMFYSA-N
MW387.87 g/mol
LogP5.12
Rot. Bonds5

About 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile

2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155514533) has the molecular formula C22H18ClN5 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
PubChem CID155514533
Molecular FormulaC22H18ClN5
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2ccccc2n1
InChIInChI=1S/C22H18ClN5/c1-15(25-22-9-8-16-4-2-3-5-20(16)26-22)14-28-11-10-21(27-28)17-6-7-18(13-24)19(23)12-17/h2-12,15H,14H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyGAVSENRKYJKPHE-HNNXBMFYSA-N
XLogP5.12
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile (CID 155514533) is 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2ccccc2n1.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is GAVSENRKYJKPHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18ClN5/c1-15(25-22-9-8-16-4-2-3-5-20(16)26-22)14-28-11-10-21(27-28)17-6-7-18(13-24)19(23)12-17/h2-12,15H,14H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 387.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2S)-2-(quinolin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155514533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).