4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile

C13H14N4 — CID 93270263

IUPAC4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1c([C@@H](C)N)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4/c1-9(15)13-8-16-17(10(13)2)12-5-3-11(7-14)4-6-12/h3-6,8-9H,15H2,1-2H3/t9-/m1/s1
InChIKeyVBPOLTCBZHSYAU-SECBINFHSA-N
MW226.28 g/mol
LogP2.07
Rot. Bonds2

About 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile

4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile (PubChem CID 93270263) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
PubChem CID93270263
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1c([C@@H](C)N)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C13H14N4/c1-9(15)13-8-16-17(10(13)2)12-5-3-11(7-14)4-6-12/h3-6,8-9H,15H2,1-2H3/t9-/m1/s1
InChIKeyVBPOLTCBZHSYAU-SECBINFHSA-N
XLogP2.07
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile (CID 93270263) is 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile is Cc1c([C@@H](C)N)cnn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile?
The InChIKey is VBPOLTCBZHSYAU-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N4/c1-9(15)13-8-16-17(10(13)2)12-5-3-11(7-14)4-6-12/h3-6,8-9H,15H2,1-2H3/t9-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile?
4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 93270263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).