ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate

C31H34FN3O2 — CID 126510210

IUPACethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCN(Cc2ccccc2)Cc2ccc(C)cc2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C31H34FN3O2/c1-4-37-31(36)30-29(20-25-14-16-28(32)17-15-25)24(3)35(33-30)19-18-34(21-26-8-6-5-7-9-26)22-27-12-10-23(2)11-13-27/h5-17H,4,18-22H2,1-3H3
InChIKeyNSIICXGSAOCXRL-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.11
Rot. Bonds11

About ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 126510210) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
PubChem CID126510210
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Nameethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCN(Cc2ccccc2)Cc2ccc(C)cc2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C31H34FN3O2/c1-4-37-31(36)30-29(20-25-14-16-28(32)17-15-25)24(3)35(33-30)19-18-34(21-26-8-6-5-7-9-26)22-27-12-10-23(2)11-13-27/h5-17H,4,18-22H2,1-3H3
InChIKeyNSIICXGSAOCXRL-UHFFFAOYSA-N
XLogP6.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

1-Benzyl-3-(4'-ethoxycarbonylphenyl)indazole
CID 10132921
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Mfubinac
CID 58124744
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234270
ethyl 4-benzoyl-1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234273
ethyl 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971690
ethyl 1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971695
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
Ethyl 4-[1-[(4-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 44451675

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate (CID 126510210) is ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(CCN(Cc2ccccc2)Cc2ccc(C)cc2)c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is NSIICXGSAOCXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-4-37-31(36)30-29(20-25-14-16-28(32)17-15-25)24(3)35(33-30)19-18-34(21-26-8-6-5-7-9-26)22-27-12-10-23(2)11-13-27/h5-17H,4,18-22H2,1-3H3.
What are the key properties of ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 126510210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).