4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile

C13H13ClN4 — CID 67171193

IUPAC4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
SMILESC[C@@H](CN)n1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C13H13ClN4/c1-9(7-15)18-5-4-13(17-18)10-2-3-11(8-16)12(14)6-10/h2-6,9H,7,15H2,1H3/t9-/m0/s1
InChIKeyXCWFBLRUYYQQMY-VIFPVBQESA-N
MW260.73 g/mol
LogP2.59
Rot. Bonds3

About 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile

4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile (PubChem CID 67171193) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
PubChem CID67171193
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
SMILESC[C@@H](CN)n1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C13H13ClN4/c1-9(7-15)18-5-4-13(17-18)10-2-3-11(8-16)12(14)6-10/h2-6,9H,7,15H2,1H3/t9-/m0/s1
InChIKeyXCWFBLRUYYQQMY-VIFPVBQESA-N
XLogP2.59
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile (CID 67171193) is 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile is C[C@@H](CN)n1ccc(-c2ccc(C#N)c(Cl)c2)n1.
What is the InChIKey of 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
The InChIKey is XCWFBLRUYYQQMY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9(7-15)18-5-4-13(17-18)10-2-3-11(8-16)12(14)6-10/h2-6,9H,7,15H2,1H3/t9-/m0/s1.
What are the key properties of 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-1-aminopropan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 67171193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).