methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate

C17H18N4O4 — CID 95327366

IUPACmethyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC[C@@H]2CCC(=O)N2)n(-c2ccccc2)n1
InChIInChI=1S/C17H18N4O4/c1-25-17(24)13-9-14(21(20-13)12-5-3-2-4-6-12)16(23)18-10-11-7-8-15(22)19-11/h2-6,9,11H,7-8,10H2,1H3,(H,18,23)(H,19,22)/t11-/m0/s1
InChIKeyJCZCCKJKVOPPJG-NSHDSACASA-N
MW342.36 g/mol
LogP0.67
Rot. Bonds5

About methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate

methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 95327366) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
PubChem CID95327366
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namemethyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC[C@@H]2CCC(=O)N2)n(-c2ccccc2)n1
InChIInChI=1S/C17H18N4O4/c1-25-17(24)13-9-14(21(20-13)12-5-3-2-4-6-12)16(23)18-10-11-7-8-15(22)19-11/h2-6,9,11H,7-8,10H2,1H3,(H,18,23)(H,19,22)/t11-/m0/s1
InChIKeyJCZCCKJKVOPPJG-NSHDSACASA-N
XLogP0.67
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate (CID 95327366) is methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(C(=O)NC[C@@H]2CCC(=O)N2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is JCZCCKJKVOPPJG-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N4O4/c1-25-17(24)13-9-14(21(20-13)12-5-3-2-4-6-12)16(23)18-10-11-7-8-15(22)19-11/h2-6,9,11H,7-8,10H2,1H3,(H,18,23)(H,19,22)/t11-/m0/s1.
What are the key properties of methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate?
methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 95327366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).