(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

C19H19N5O4 — CID 19567196

IUPAC(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C19H19N5O4/c1-13-10-16(22(2)20-13)17(25)6-4-14-5-7-18(28-3)15(11-14)12-23-9-8-19(21-23)24(26)27/h4-11H,12H2,1-3H3/b6-4+
InChIKeyKGTCGPDUMIOMPR-GQCTYLIASA-N
MW381.39 g/mol
LogP2.79
Rot. Bonds7

About (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19567196) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID19567196
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C19H19N5O4/c1-13-10-16(22(2)20-13)17(25)6-4-14-5-7-18(28-3)15(11-14)12-23-9-8-19(21-23)24(26)27/h4-11H,12H2,1-3H3/b6-4+
InChIKeyKGTCGPDUMIOMPR-GQCTYLIASA-N
XLogP2.79
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.79
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-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19565571
(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-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19557163
(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-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19571266
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19565616
2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
CID 168590464
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567198
(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
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19556822

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19567196) is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is KGTCGPDUMIOMPR-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19N5O4/c1-13-10-16(22(2)20-13)17(25)6-4-14-5-7-18(28-3)15(11-14)12-23-9-8-19(21-23)24(26)27/h4-11H,12H2,1-3H3/b6-4+.
What are the key properties of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 381.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19567196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).