(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one

C20H23N5O6 — CID 74227872

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCCN2C(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C20H23N5O6/c1-13-18(25(28)29)19(22(2)21-13)20(27)24-11-5-10-23(24)17(26)9-6-14-12-15(30-3)7-8-16(14)31-4/h6-9,12H,5,10-11H2,1-4H3/b9-6+
InChIKeyANHSLVATINOYOW-RMKNXTFCSA-N
MW429.43 g/mol
LogP1.96
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 74227872) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID74227872
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCCN2C(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C20H23N5O6/c1-13-18(25(28)29)19(22(2)21-13)20(27)24-11-5-10-23(24)17(26)9-6-14-12-15(30-3)7-8-16(14)31-4/h6-9,12H,5,10-11H2,1-4H3/b9-6+
InChIKeyANHSLVATINOYOW-RMKNXTFCSA-N
XLogP1.96
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.96
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

3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3776328
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 3816010
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 74227437

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one (CID 74227872) is (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)N2CCCN2C(=O)c2c([N+](=O)[O-])c(C)nn2C)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is ANHSLVATINOYOW-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-13-18(25(28)29)19(22(2)21-13)20(27)24-11-5-10-23(24)17(26)9-6-14-12-15(30-3)7-8-16(14)31-4/h6-9,12H,5,10-11H2,1-4H3/b9-6+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 429.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74227872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).