4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile

C13H12ClFN4 — CID 67170587

IUPAC4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
SMILESC[C@H](N)Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1
InChIInChI=1S/C13H12ClFN4/c1-8(17)7-19-3-2-13(18-19)9-4-11(14)10(6-16)12(15)5-9/h2-5,8H,7,17H2,1H3/t8-/m0/s1
InChIKeyYSZNCXKBJAPZDN-QMMMGPOBSA-N
MW278.72 g/mol
LogP2.56
Rot. Bonds3

About 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile

4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile (PubChem CID 67170587) has the molecular formula C13H12ClFN4 and a molecular weight of 278.72 g/mol. Its IUPAC name is 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
PubChem CID67170587
Molecular FormulaC13H12ClFN4
Molecular Weight278.72 g/mol
Exact Mass278.07
IUPAC Name4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile
SMILESC[C@H](N)Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1
InChIInChI=1S/C13H12ClFN4/c1-8(17)7-19-3-2-13(18-19)9-4-11(14)10(6-16)12(15)5-9/h2-5,8H,7,17H2,1H3/t8-/m0/s1
InChIKeyYSZNCXKBJAPZDN-QMMMGPOBSA-N
XLogP2.56
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
The IUPAC name of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile (CID 67170587) is 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
The canonical SMILES for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile is C[C@H](N)Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1.
What is the InChIKey of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
The InChIKey is YSZNCXKBJAPZDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClFN4/c1-8(17)7-19-3-2-13(18-19)9-4-11(14)10(6-16)12(15)5-9/h2-5,8H,7,17H2,1H3/t8-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile?
4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile has a molecular weight of 278.72 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-6-fluorobenzonitrile is sourced from PubChem (CID 67170587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).