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

C23H19ClN4 — CID 155549107

IUPAC2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2ccccc12
InChIInChI=1S/C23H19ClN4/c1-16(26-23-8-4-6-17-5-2-3-7-20(17)23)15-28-12-11-22(27-28)18-9-10-19(14-25)21(24)13-18/h2-13,16,26H,15H2,1H3/t16-/m0/s1
InChIKeyTYZODQFZOLNZHR-INIZCTEOSA-N
MW386.89 g/mol
LogP5.73
Rot. Bonds5

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

2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155549107) has the molecular formula C23H19ClN4 and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile
PubChem CID155549107
Molecular FormulaC23H19ClN4
Molecular Weight386.89 g/mol
Exact Mass386.13
IUPAC Name2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2ccccc12
InChIInChI=1S/C23H19ClN4/c1-16(26-23-8-4-6-17-5-2-3-7-20(17)23)15-28-12-11-22(27-28)18-9-10-19(14-25)21(24)13-18/h2-13,16,26H,15H2,1H3/t16-/m0/s1
InChIKeyTYZODQFZOLNZHR-INIZCTEOSA-N
XLogP5.73
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile (CID 155549107) is 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1cccc2ccccc12.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is TYZODQFZOLNZHR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19ClN4/c1-16(26-23-8-4-6-17-5-2-3-7-20(17)23)15-28-12-11-22(27-28)18-9-10-19(14-25)21(24)13-18/h2-13,16,26H,15H2,1H3/t16-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 386.89 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2S)-2-(naphthalen-1-ylamino)propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155549107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).