5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide

C20H22FN3O4 — CID 75262145

IUPAC5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CC(c3ccc4c(c3)OCO4)NN2)cc1F
InChIInChI=1S/C20H22FN3O4/c1-11(12-3-5-17(26-2)14(21)7-12)22-20(25)16-9-15(23-24-16)13-4-6-18-19(8-13)28-10-27-18/h3-8,11,15-16,23-24H,9-10H2,1-2H3,(H,22,25)
InChIKeyVQRPZMGVBYTXAN-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.35
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide (PubChem CID 75262145) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide
PubChem CID75262145
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CC(c3ccc4c(c3)OCO4)NN2)cc1F
InChIInChI=1S/C20H22FN3O4/c1-11(12-3-5-17(26-2)14(21)7-12)22-20(25)16-9-15(23-24-16)13-4-6-18-19(8-13)28-10-27-18/h3-8,11,15-16,23-24H,9-10H2,1-2H3,(H,22,25)
InChIKeyVQRPZMGVBYTXAN-UHFFFAOYSA-N
XLogP2.35
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 43709599
cis-(1S,2R)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 51708004
(2R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794212
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide
CID 43704400
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
(2S,5R)-5-(aminomethyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120784604
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667457
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119276718
(3S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 81124863
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43709600
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide (CID 75262145) is 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide is COc1ccc(C(C)NC(=O)C2CC(c3ccc4c(c3)OCO4)NN2)cc1F.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide?
The InChIKey is VQRPZMGVBYTXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-11(12-3-5-17(26-2)14(21)7-12)22-20(25)16-9-15(23-24-16)13-4-6-18-19(8-13)28-10-27-18/h3-8,11,15-16,23-24H,9-10H2,1-2H3,(H,22,25).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide has a molecular weight of 387.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 75262145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).