(E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

C19H21N3O4 — CID 1367688

IUPAC(E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H21N3O4/c1-12-19(22(24)25)13(2)21(20-12)11-16-10-14(5-9-18(16)26-3)4-8-17(23)15-6-7-15/h4-5,8-10,15H,6-7,11H2,1-3H3/b8-4+
InChIKeyDGJWKPZXDNGUBH-XBXARRHUSA-N
MW355.39 g/mol
LogP3.46
Rot. Bonds7

About (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 1367688) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID1367688
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H21N3O4/c1-12-19(22(24)25)13(2)21(20-12)11-16-10-14(5-9-18(16)26-3)4-8-17(23)15-6-7-15/h4-5,8-10,15H,6-7,11H2,1-3H3/b8-4+
InChIKeyDGJWKPZXDNGUBH-XBXARRHUSA-N
XLogP3.46
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 1367688) is (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C2CC2)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is DGJWKPZXDNGUBH-XBXARRHUSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-19(22(24)25)13(2)21(20-12)11-16-10-14(5-9-18(16)26-3)4-8-17(23)15-6-7-15/h4-5,8-10,15H,6-7,11H2,1-3H3/b8-4+.
What are the key properties of (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 355.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 1367688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).