(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide

C23H18BrN5O2S — CID 994108

IUPAC(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide
SMILESCc1[nH]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O
InChIInChI=1S/C23H18BrN5O2S/c1-13-19(20(17(11-25)21(26)30)15-5-3-2-4-6-15)22(31)29(28-13)23-27-12-18(32-23)14-7-9-16(24)10-8-14/h2-10,12,17,20,28H,1H3,(H2,26,30)/t17-,20+/m0/s1
InChIKeyORGVXOZTJHKKOB-FXAWDEMLSA-N
MW508.40 g/mol
LogP4.12
Rot. Bonds6

About (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide

(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide (PubChem CID 994108) has the molecular formula C23H18BrN5O2S and a molecular weight of 508.40 g/mol. Its IUPAC name is (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide.

Molecular Properties

Compound Name(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide
PubChem CID994108
Molecular FormulaC23H18BrN5O2S
Molecular Weight508.40 g/mol
Exact Mass507.04
IUPAC Name(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide
SMILESCc1[nH]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O
InChIInChI=1S/C23H18BrN5O2S/c1-13-19(20(17(11-25)21(26)30)15-5-3-2-4-6-15)22(31)29(28-13)23-27-12-18(32-23)14-7-9-16(24)10-8-14/h2-10,12,17,20,28H,1H3,(H2,26,30)/t17-,20+/m0/s1
InChIKeyORGVXOZTJHKKOB-FXAWDEMLSA-N
XLogP4.12
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide?
The IUPAC name of (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide (CID 994108) is (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide.
What is the SMILES notation for (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide?
The canonical SMILES for (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide is Cc1[nH]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O.
What is the InChIKey of (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide?
The InChIKey is ORGVXOZTJHKKOB-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H18BrN5O2S/c1-13-19(20(17(11-25)21(26)30)15-5-3-2-4-6-15)22(31)29(28-13)23-27-12-18(32-23)14-7-9-16(24)10-8-14/h2-10,12,17,20,28H,1H3,(H2,26,30)/t17-,20+/m0/s1.
What are the key properties of (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide?
(2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide has a molecular weight of 508.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyano-3-phenylpropanamide is sourced from PubChem (CID 994108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).