3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile

C17H16N4OS — CID 67314958

IUPAC3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile
SMILESC[C@](N)(Cc1cc(=O)[nH][nH]1)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C17H16N4OS/c1-17(19,8-14-7-16(22)21-20-14)15-6-13(10-23-15)12-4-2-3-11(5-12)9-18/h2-7,10H,8,19H2,1H3,(H2,20,21,22)/t17-/m0/s1
InChIKeyNFGRCHKGVTYVOQ-KRWDZBQOSA-N
MW324.41 g/mol
LogP2.72
Rot. Bonds4

About 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile

3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile (PubChem CID 67314958) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile
PubChem CID67314958
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile
SMILESC[C@](N)(Cc1cc(=O)[nH][nH]1)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C17H16N4OS/c1-17(19,8-14-7-16(22)21-20-14)15-6-13(10-23-15)12-4-2-3-11(5-12)9-18/h2-7,10H,8,19H2,1H3,(H2,20,21,22)/t17-/m0/s1
InChIKeyNFGRCHKGVTYVOQ-KRWDZBQOSA-N
XLogP2.72
TPSA98.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
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3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile (CID 67314958) is 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile is C[C@](N)(Cc1cc(=O)[nH][nH]1)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile?
The InChIKey is NFGRCHKGVTYVOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-17(19,8-14-7-16(22)21-20-14)15-6-13(10-23-15)12-4-2-3-11(5-12)9-18/h2-7,10H,8,19H2,1H3,(H2,20,21,22)/t17-/m0/s1.
What are the key properties of 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile?
3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile has a molecular weight of 324.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 67314958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).