ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate

C23H28FN5O3 — CID 46030429

IUPACethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2cccn2C)CC1
InChIInChI=1S/C23H28FN5O3/c1-3-32-23(31)28-13-11-27(12-14-28)16-22(30)29-21(20-5-4-10-26(20)2)15-19(25-29)17-6-8-18(24)9-7-17/h4-10,21H,3,11-16H2,1-2H3
InChIKeyCMVRRHKBDRXRDP-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.62
Rot. Bonds5

About ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 46030429) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID46030429
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Nameethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2cccn2C)CC1
InChIInChI=1S/C23H28FN5O3/c1-3-32-23(31)28-13-11-27(12-14-28)16-22(30)29-21(20-5-4-10-26(20)2)15-19(25-29)17-6-8-18(24)9-7-17/h4-10,21H,3,11-16H2,1-2H3
InChIKeyCMVRRHKBDRXRDP-UHFFFAOYSA-N
XLogP2.62
TPSA70.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 46030429) is ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)CC2c2cccn2C)CC1.
What is the InChIKey of ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is CMVRRHKBDRXRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-3-32-23(31)28-13-11-27(12-14-28)16-22(30)29-21(20-5-4-10-26(20)2)15-19(25-29)17-6-8-18(24)9-7-17/h4-10,21H,3,11-16H2,1-2H3.
What are the key properties of ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 46030429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).