[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate

C21H30N4O3 — CID 8994488

IUPAC[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C
InChIInChI=1S/C21H30N4O3/c1-7-11-22-21(27)17(6)28-20(26)9-8-18-13-15(4)24(16(18)5)19-10-12-23-25(19)14(2)3/h8-10,12-14,17H,7,11H2,1-6H3,(H,22,27)/b9-8+/t17-/m1/s1
InChIKeyHFZHNLLBBRVXKD-KBOKABMXSA-N
MW386.50 g/mol
LogP3.34
Rot. Bonds8

About [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate

[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 8994488) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID8994488
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C
InChIInChI=1S/C21H30N4O3/c1-7-11-22-21(27)17(6)28-20(26)9-8-18-13-15(4)24(16(18)5)19-10-12-23-25(19)14(2)3/h8-10,12-14,17H,7,11H2,1-6H3,(H,22,27)/b9-8+/t17-/m1/s1
InChIKeyHFZHNLLBBRVXKD-KBOKABMXSA-N
XLogP3.34
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 8994488) is [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate is CCCNC(=O)[C@@H](C)OC(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C.
What is the InChIKey of [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is HFZHNLLBBRVXKD-KBOKABMXSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-7-11-22-21(27)17(6)28-20(26)9-8-18-13-15(4)24(16(18)5)19-10-12-23-25(19)14(2)3/h8-10,12-14,17H,7,11H2,1-6H3,(H,22,27)/b9-8+/t17-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 386.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 8994488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).