(3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile

C18H15N5S — CID 126007808

IUPAC(3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile
SMILESCc1ccsc1/C=C(/C#N)C1=NN(c2ccccc2)[C@@H](N)[C@@H]1C#N
InChIInChI=1S/C18H15N5S/c1-12-7-8-24-16(12)9-13(10-19)17-15(11-20)18(21)23(22-17)14-5-3-2-4-6-14/h2-9,15,18H,21H2,1H3/b13-9-/t15-,18-/m1/s1
InChIKeyVIIBHVFJMSKKHC-UESTVXAJSA-N
MW333.42 g/mol
LogP3.26
Rot. Bonds3

About (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile

(3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile (PubChem CID 126007808) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile
PubChem CID126007808
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name(3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile
SMILESCc1ccsc1/C=C(/C#N)C1=NN(c2ccccc2)[C@@H](N)[C@@H]1C#N
InChIInChI=1S/C18H15N5S/c1-12-7-8-24-16(12)9-13(10-19)17-15(11-20)18(21)23(22-17)14-5-3-2-4-6-14/h2-9,15,18H,21H2,1H3/b13-9-/t15-,18-/m1/s1
InChIKeyVIIBHVFJMSKKHC-UESTVXAJSA-N
XLogP3.26
TPSA89.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile?
The IUPAC name of (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile (CID 126007808) is (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile.
What is the SMILES notation for (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile?
The canonical SMILES for (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile is Cc1ccsc1/C=C(/C#N)C1=NN(c2ccccc2)[C@@H](N)[C@@H]1C#N.
What is the InChIKey of (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile?
The InChIKey is VIIBHVFJMSKKHC-UESTVXAJSA-N. The full InChI is InChI=1S/C18H15N5S/c1-12-7-8-24-16(12)9-13(10-19)17-15(11-20)18(21)23(22-17)14-5-3-2-4-6-14/h2-9,15,18H,21H2,1H3/b13-9-/t15-,18-/m1/s1.
What are the key properties of (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile?
(3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-5-[(E)-1-cyano-2-(3-methylthiophen-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole-4-carbonitrile is sourced from PubChem (CID 126007808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).