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

C26H27F2N5O — CID 46030187

IUPAC1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCn1cccc1C1CC(c2ccc(F)cc2)=NN1C(=O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27F2N5O/c1-30-12-4-7-24(30)25-17-22(19-8-10-20(27)11-9-19)29-33(25)26(34)18-31-13-15-32(16-14-31)23-6-3-2-5-21(23)28/h2-12,25H,13-18H2,1H3
InChIKeyNHOWKYJTCPNATK-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.80
Rot. Bonds5

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

1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 46030187) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID46030187
Molecular FormulaC26H27F2N5O
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCn1cccc1C1CC(c2ccc(F)cc2)=NN1C(=O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H27F2N5O/c1-30-12-4-7-24(30)25-17-22(19-8-10-20(27)11-9-19)29-33(25)26(34)18-31-13-15-32(16-14-31)23-6-3-2-5-21(23)28/h2-12,25H,13-18H2,1H3
InChIKeyNHOWKYJTCPNATK-UHFFFAOYSA-N
XLogP3.80
TPSA44.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 46030187) is 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cn1cccc1C1CC(c2ccc(F)cc2)=NN1C(=O)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is NHOWKYJTCPNATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-30-12-4-7-24(30)25-17-22(19-8-10-20(27)11-9-19)29-33(25)26(34)18-31-13-15-32(16-14-31)23-6-3-2-5-21(23)28/h2-12,25H,13-18H2,1H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 463.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46030187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).