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

C26H31FN4O3 — CID 93228080

IUPACethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccccc2F)CC1
InChIInChI=1S/C26H31FN4O3/c1-4-34-26(33)30-13-11-29(12-14-30)17-25(32)31-24(20-7-5-6-8-22(20)27)16-23(28-31)21-15-18(2)9-10-19(21)3/h5-10,15,24H,4,11-14,16-17H2,1-3H3/t24-/m1/s1
InChIKeyLAHLZJFZSKRZFO-XMMPIXPASA-N
MW466.56 g/mol
LogP3.89
Rot. Bonds5

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

ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 93228080) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID93228080
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Nameethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccccc2F)CC1
InChIInChI=1S/C26H31FN4O3/c1-4-34-26(33)30-13-11-29(12-14-30)17-25(32)31-24(20-7-5-6-8-22(20)27)16-23(28-31)21-15-18(2)9-10-19(21)3/h5-10,15,24H,4,11-14,16-17H2,1-3H3/t24-/m1/s1
InChIKeyLAHLZJFZSKRZFO-XMMPIXPASA-N
XLogP3.89
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227997
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229933
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031517
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229964
ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228029
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229943
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229833
1-[5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42845184
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227983
1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 93228080) is ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is LAHLZJFZSKRZFO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-4-34-26(33)30-13-11-29(12-14-30)17-25(32)31-24(20-7-5-6-8-22(20)27)16-23(28-31)21-15-18(2)9-10-19(21)3/h5-10,15,24H,4,11-14,16-17H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 93228080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).