(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

C24H27N3O4 — CID 19571266

IUPAC(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C24H27N3O4/c1-31-21-4-2-16(11-20(21)15-26-7-6-23(25-26)27(29)30)3-5-22(28)24-12-17-8-18(13-24)10-19(9-17)14-24/h2-7,11,17-19H,8-10,12-15H2,1H3/b5-3+
InChIKeyQXWKIXIETCFJFF-HWKANZROSA-N
MW421.50 g/mol
LogP4.65
Rot. Bonds7

About (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19571266) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID19571266
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C24H27N3O4/c1-31-21-4-2-16(11-20(21)15-26-7-6-23(25-26)27(29)30)3-5-22(28)24-12-17-8-18(13-24)10-19(9-17)14-24/h2-7,11,17-19H,8-10,12-15H2,1H3/b5-3+
InChIKeyQXWKIXIETCFJFF-HWKANZROSA-N
XLogP4.65
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.65
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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Related Compounds

(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19557163
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19567196
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559364
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19542721
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571250
2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
CID 168590464
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571249
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098
(E)-1-(1-adamantyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571184
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19571266) is (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is QXWKIXIETCFJFF-HWKANZROSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-31-21-4-2-16(11-20(21)15-26-7-6-23(25-26)27(29)30)3-5-22(28)24-12-17-8-18(13-24)10-19(9-17)14-24/h2-7,11,17-19H,8-10,12-15H2,1H3/b5-3+.
What are the key properties of (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 421.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19571266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).