(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid

C15H19N3O2 — CID 2474336

IUPAC(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C15H19N3O2/c1-10(2)18-14(7-8-16-18)17-11(3)9-13(12(17)4)5-6-15(19)20/h5-10H,1-4H3,(H,19,20)/b6-5+
InChIKeyATGHYWSNYXMWQZ-AATRIKPKSA-N
MW273.34 g/mol
LogP2.97
Rot. Bonds4

About (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid (PubChem CID 2474336) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
PubChem CID2474336
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C15H19N3O2/c1-10(2)18-14(7-8-16-18)17-11(3)9-13(12(17)4)5-6-15(19)20/h5-10H,1-4H3,(H,19,20)/b6-5+
InChIKeyATGHYWSNYXMWQZ-AATRIKPKSA-N
XLogP2.97
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid (CID 2474336) is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is ATGHYWSNYXMWQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(2)18-14(7-8-16-18)17-11(3)9-13(12(17)4)5-6-15(19)20/h5-10H,1-4H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid?
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2474336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).