(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile

C22H23FN4 — CID 130468565

IUPAC(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile
SMILESC[C@H]1CN(C#N)C[C@@H]1C1=C(F)C(c2cccc(-c3ccccc3)c2)N(C)N1
InChIInChI=1S/C22H23FN4/c1-15-12-27(14-24)13-19(15)21-20(23)22(26(2)25-21)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,15,19,22,25H,12-13H2,1-2H3/t15-,19-,22?/m0/s1
InChIKeyGHXBDSWMDCQZJB-AEJPEVFXSA-N
MW362.45 g/mol
LogP4.07
Rot. Bonds3

About (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile

(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile (PubChem CID 130468565) has the molecular formula C22H23FN4 and a molecular weight of 362.45 g/mol. Its IUPAC name is (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile
PubChem CID130468565
Molecular FormulaC22H23FN4
Molecular Weight362.45 g/mol
Exact Mass362.19
IUPAC Name(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile
SMILESC[C@H]1CN(C#N)C[C@@H]1C1=C(F)C(c2cccc(-c3ccccc3)c2)N(C)N1
InChIInChI=1S/C22H23FN4/c1-15-12-27(14-24)13-19(15)21-20(23)22(26(2)25-21)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,15,19,22,25H,12-13H2,1-2H3/t15-,19-,22?/m0/s1
InChIKeyGHXBDSWMDCQZJB-AEJPEVFXSA-N
XLogP4.07
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile?
The IUPAC name of (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile (CID 130468565) is (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile?
The canonical SMILES for (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile is C[C@H]1CN(C#N)C[C@@H]1C1=C(F)C(c2cccc(-c3ccccc3)c2)N(C)N1.
What is the InChIKey of (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile?
The InChIKey is GHXBDSWMDCQZJB-AEJPEVFXSA-N. The full InChI is InChI=1S/C22H23FN4/c1-15-12-27(14-24)13-19(15)21-20(23)22(26(2)25-21)18-10-6-9-17(11-18)16-7-4-3-5-8-16/h3-11,15,19,22,25H,12-13H2,1-2H3/t15-,19-,22?/m0/s1.
What are the key properties of (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile?
(3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[4-fluoro-2-methyl-3-(3-phenylphenyl)-1,3-dihydropyrazol-5-yl]-4-methylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).