2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

C22H28FN5O — CID 46030185

IUPAC2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2cccn2C)CC1
InChIInChI=1S/C22H28FN5O/c1-3-26-11-13-27(14-12-26)16-22(29)28-21(20-5-4-10-25(20)2)15-19(24-28)17-6-8-18(23)9-7-17/h4-10,21H,3,11-16H2,1-2H3
InChIKeyTXAMFNGETASBFY-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.48
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46030185) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46030185
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2cccn2C)CC1
InChIInChI=1S/C22H28FN5O/c1-3-26-11-13-27(14-12-26)16-22(29)28-21(20-5-4-10-25(20)2)15-19(24-28)17-6-8-18(23)9-7-17/h4-10,21H,3,11-16H2,1-2H3
InChIKeyTXAMFNGETASBFY-UHFFFAOYSA-N
XLogP2.48
TPSA44.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46030185) is 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is CCN1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2cccn2C)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is TXAMFNGETASBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-3-26-11-13-27(14-12-26)16-22(29)28-21(20-5-4-10-25(20)2)15-19(24-28)17-6-8-18(23)9-7-17/h4-10,21H,3,11-16H2,1-2H3.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46030185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).