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

C24H19N3O5 — CID 17123895

IUPAC(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C24H19N3O5/c1-32-23-11-7-16(12-18(23)14-26-15-19(13-25-26)27(30)31)6-10-22(28)21-9-8-17-4-2-3-5-20(17)24(21)29/h2-13,15,29H,14H2,1H3/b10-6+
InChIKeyBLGDIMAHJZCUQW-UXBLZVDNSA-N
MW429.43 g/mol
LogP4.60
Rot. Bonds7

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

(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 17123895) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID17123895
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C24H19N3O5/c1-32-23-11-7-16(12-18(23)14-26-15-19(13-25-26)27(30)31)6-10-22(28)21-9-8-17-4-2-3-5-20(17)24(21)29/h2-13,15,29H,14H2,1H3/b10-6+
InChIKeyBLGDIMAHJZCUQW-UXBLZVDNSA-N
XLogP4.60
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19556822
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602
(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560756
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568853
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19540722
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19584476

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 17123895) is (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is BLGDIMAHJZCUQW-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-32-23-11-7-16(12-18(23)14-26-15-19(13-25-26)27(30)31)6-10-22(28)21-9-8-17-4-2-3-5-20(17)24(21)29/h2-13,15,29H,14H2,1H3/b10-6+.
What are the key properties of (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 429.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 17123895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).