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

C17H15ClN6 — CID 155554083

IUPAC2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncccn1
InChIInChI=1S/C17H15ClN6/c1-12(22-17-20-6-2-7-21-17)11-24-8-5-16(23-24)13-3-4-14(10-19)15(18)9-13/h2-9,12H,11H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyJCGUUGRBFRLYSZ-LBPRGKRZSA-N
MW338.80 g/mol
LogP3.37
Rot. Bonds5

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

2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155554083) has the molecular formula C17H15ClN6 and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
PubChem CID155554083
Molecular FormulaC17H15ClN6
Molecular Weight338.80 g/mol
Exact Mass338.10
IUPAC Name2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncccn1
InChIInChI=1S/C17H15ClN6/c1-12(22-17-20-6-2-7-21-17)11-24-8-5-16(23-24)13-3-4-14(10-19)15(18)9-13/h2-9,12H,11H2,1H3,(H,20,21,22)/t12-/m0/s1
InChIKeyJCGUUGRBFRLYSZ-LBPRGKRZSA-N
XLogP3.37
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile (CID 155554083) is 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ncccn1.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is JCGUUGRBFRLYSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15ClN6/c1-12(22-17-20-6-2-7-21-17)11-24-8-5-16(23-24)13-3-4-14(10-19)15(18)9-13/h2-9,12H,11H2,1H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2S)-2-(pyrimidin-2-ylamino)propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155554083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).