(3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide

C18H19N5O3 — CID 164642171

IUPAC(3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCn1cc(N2C[C@@H](C(=O)NCCc3noc4ccccc34)CC2=O)cn1
InChIInChI=1S/C18H19N5O3/c1-22-11-13(9-20-22)23-10-12(8-17(23)24)18(25)19-7-6-15-14-4-2-3-5-16(14)26-21-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,25)/t12-/m0/s1
InChIKeyMZURQRNJKKCAHW-LBPRGKRZSA-N
MW353.38 g/mol
LogP1.27
Rot. Bonds5

About (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 164642171) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID164642171
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCn1cc(N2C[C@@H](C(=O)NCCc3noc4ccccc34)CC2=O)cn1
InChIInChI=1S/C18H19N5O3/c1-22-11-13(9-20-22)23-10-12(8-17(23)24)18(25)19-7-6-15-14-4-2-3-5-16(14)26-21-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,25)/t12-/m0/s1
InChIKeyMZURQRNJKKCAHW-LBPRGKRZSA-N
XLogP1.27
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 164642171) is (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide is Cn1cc(N2C[C@@H](C(=O)NCCc3noc4ccccc34)CC2=O)cn1.
What is the InChIKey of (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MZURQRNJKKCAHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-22-11-13(9-20-22)23-10-12(8-17(23)24)18(25)19-7-6-15-14-4-2-3-5-16(14)26-21-15/h2-5,9,11-12H,6-8,10H2,1H3,(H,19,25)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 164642171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).