methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C12H13N3O3 — CID 95597362

IUPACmethyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C12H13N3O3/c1-18-12(17)9-7-10(11(13)16)15(14-9)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H2,13,16)/t10-/m0/s1
InChIKeyKFSRGXLPSHWAHI-JTQLQIEISA-N
MW247.25 g/mol
LogP0.28
Rot. Bonds3

About methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 95597362) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID95597362
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C12H13N3O3/c1-18-12(17)9-7-10(11(13)16)15(14-9)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H2,13,16)/t10-/m0/s1
InChIKeyKFSRGXLPSHWAHI-JTQLQIEISA-N
XLogP0.28
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 95597362) is methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is KFSRGXLPSHWAHI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-12(17)9-7-10(11(13)16)15(14-9)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H2,13,16)/t10-/m0/s1.
What are the key properties of methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 95597362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).