(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one

C18H22N4O2 — CID 167980851

IUPAC(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one
SMILESCOc1cccc(/C(C)=C/C(=O)N2CCC(c3[nH]ncc3N)C2)c1
InChIInChI=1S/C18H22N4O2/c1-12(13-4-3-5-15(9-13)24-2)8-17(23)22-7-6-14(11-22)18-16(19)10-20-21-18/h3-5,8-10,14H,6-7,11,19H2,1-2H3,(H,20,21)/b12-8+
InChIKeySFMDJURDGJWSNL-XYOKQWHBSA-N
MW326.40 g/mol
LogP2.42
Rot. Bonds4

About (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one

(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one (PubChem CID 167980851) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one
PubChem CID167980851
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one
SMILESCOc1cccc(/C(C)=C/C(=O)N2CCC(c3[nH]ncc3N)C2)c1
InChIInChI=1S/C18H22N4O2/c1-12(13-4-3-5-15(9-13)24-2)8-17(23)22-7-6-14(11-22)18-16(19)10-20-21-18/h3-5,8-10,14H,6-7,11,19H2,1-2H3,(H,20,21)/b12-8+
InChIKeySFMDJURDGJWSNL-XYOKQWHBSA-N
XLogP2.42
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
CID 111911916
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 154787522
1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71975359
[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124944380
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 154783622
[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 154768094
[4-(aminomethyl)phenyl]-[4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride
CID 154895013
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-[4-(oxan-4-yl)phenyl]methanone
CID 154785572
(1-ethylpyrazol-4-yl)-[4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 70737159
1-[4-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 92584402

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one (CID 167980851) is (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one is COc1cccc(/C(C)=C/C(=O)N2CCC(c3[nH]ncc3N)C2)c1.
What is the InChIKey of (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one?
The InChIKey is SFMDJURDGJWSNL-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12(13-4-3-5-15(9-13)24-2)8-17(23)22-7-6-14(11-22)18-16(19)10-20-21-18/h3-5,8-10,14H,6-7,11,19H2,1-2H3,(H,20,21)/b12-8+.
What are the key properties of (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one?
(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 167980851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).