2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile

C22H20ClN5 — CID 155518198

IUPAC2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2c(ccn2C)c1
InChIInChI=1S/C22H20ClN5/c1-15(25-19-5-6-22-17(11-19)7-9-27(22)2)14-28-10-8-21(26-28)16-3-4-18(13-24)20(23)12-16/h3-12,15,25H,14H2,1-2H3/t15-/m0/s1
InChIKeyZHIHXKRFNMFHFT-HNNXBMFYSA-N
MW389.89 g/mol
LogP5.07
Rot. Bonds5

About 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile

2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155518198) has the molecular formula C22H20ClN5 and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile
PubChem CID155518198
Molecular FormulaC22H20ClN5
Molecular Weight389.89 g/mol
Exact Mass389.14
IUPAC Name2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2c(ccn2C)c1
InChIInChI=1S/C22H20ClN5/c1-15(25-19-5-6-22-17(11-19)7-9-27(22)2)14-28-10-8-21(26-28)16-3-4-18(13-24)20(23)12-16/h3-12,15,25H,14H2,1-2H3/t15-/m0/s1
InChIKeyZHIHXKRFNMFHFT-HNNXBMFYSA-N
XLogP5.07
TPSA58.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile (CID 155518198) is 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccc2c(ccn2C)c1.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is ZHIHXKRFNMFHFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClN5/c1-15(25-19-5-6-22-17(11-19)7-9-27(22)2)14-28-10-8-21(26-28)16-3-4-18(13-24)20(23)12-16/h3-12,15,25H,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 389.89 g/mol, XLogP of 5.07, 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-[(1-methylindol-5-yl)amino]propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155518198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).