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

C22H27FN4O — CID 46030190

IUPAC1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccn1C
InChIInChI=1S/C22H27FN4O/c1-16-6-3-4-13-26(16)15-22(28)27-21(20-7-5-12-25(20)2)14-19(24-27)17-8-10-18(23)11-9-17/h5,7-12,16,21H,3-4,6,13-15H2,1-2H3
InChIKeyQYVMBENYCDDMAF-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.72
Rot. Bonds4

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

1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (PubChem CID 46030190) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
PubChem CID46030190
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccn1C
InChIInChI=1S/C22H27FN4O/c1-16-6-3-4-13-26(16)15-22(28)27-21(20-7-5-12-25(20)2)14-19(24-27)17-8-10-18(23)11-9-17/h5,7-12,16,21H,3-4,6,13-15H2,1-2H3
InChIKeyQYVMBENYCDDMAF-UHFFFAOYSA-N
XLogP3.72
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (CID 46030190) is 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cccn1C.
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is QYVMBENYCDDMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16-6-3-4-13-26(16)15-22(28)27-21(20-7-5-12-25(20)2)14-19(24-27)17-8-10-18(23)11-9-17/h5,7-12,16,21H,3-4,6,13-15H2,1-2H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 382.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46030190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).