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

C20H21N5O4 — CID 19543325

IUPAC(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C20H21N5O4/c1-13-20(25(27)28)14(2)24(22-13)12-16-9-15(6-8-19(16)29-4)5-7-18(26)17-10-21-23(3)11-17/h5-11H,12H2,1-4H3/b7-5+
InChIKeyQZYNGYLZMGZJOY-FNORWQNLSA-N
MW395.42 g/mol
LogP3.09
Rot. Bonds7

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

(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543325) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543325
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C20H21N5O4/c1-13-20(25(27)28)14(2)24(22-13)12-16-9-15(6-8-19(16)29-4)5-7-18(26)17-10-21-23(3)11-17/h5-11H,12H2,1-4H3/b7-5+
InChIKeyQZYNGYLZMGZJOY-FNORWQNLSA-N
XLogP3.09
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559121
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19544967
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid
CID 71877014
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543325) is (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is QZYNGYLZMGZJOY-FNORWQNLSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-13-20(25(27)28)14(2)24(22-13)12-16-9-15(6-8-19(16)29-4)5-7-18(26)17-10-21-23(3)11-17/h5-11H,12H2,1-4H3/b7-5+.
What are the key properties of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 395.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).