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

C18H16ClN5 — CID 155516766

IUPAC2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccncc1
InChIInChI=1S/C18H16ClN5/c1-13(22-16-4-7-21-8-5-16)12-24-9-6-18(23-24)14-2-3-15(11-20)17(19)10-14/h2-10,13H,12H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNROPTXRLNSZMDK-ZDUSSCGKSA-N
MW337.81 g/mol
LogP3.97
Rot. Bonds5

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

2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155516766) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
PubChem CID155516766
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC Name2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccncc1
InChIInChI=1S/C18H16ClN5/c1-13(22-16-4-7-21-8-5-16)12-24-9-6-18(23-24)14-2-3-15(11-20)17(19)10-14/h2-10,13H,12H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyNROPTXRLNSZMDK-ZDUSSCGKSA-N
XLogP3.97
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.97
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-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile (CID 155516766) is 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccncc1.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is NROPTXRLNSZMDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClN5/c1-13(22-16-4-7-21-8-5-16)12-24-9-6-18(23-24)14-2-3-15(11-20)17(19)10-14/h2-10,13H,12H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 337.81 g/mol, XLogP of 3.97, 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-(pyridin-4-ylamino)propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155516766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).