methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate

C25H26Cl2N4O3 — CID 171673545

IUPACmethyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N4O3/c1-30-22(15-21(29-30)18-5-9-20(27)10-6-18)23(32)28-25(24(33)34-2)11-13-31(14-12-25)16-17-3-7-19(26)8-4-17/h3-10,15H,11-14,16H2,1-2H3,(H,28,32)
InChIKeyLJRDMQNGDZKYLJ-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.33
Rot. Bonds6

About methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate (PubChem CID 171673545) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate
PubChem CID171673545
Molecular FormulaC25H26Cl2N4O3
Molecular Weight501.41 g/mol
Exact Mass500.14
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26Cl2N4O3/c1-30-22(15-21(29-30)18-5-9-20(27)10-6-18)23(32)28-25(24(33)34-2)11-13-31(14-12-25)16-17-3-7-19(26)8-4-17/h3-10,15H,11-14,16H2,1-2H3,(H,28,32)
InChIKeyLJRDMQNGDZKYLJ-UHFFFAOYSA-N
XLogP4.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate (CID 171673545) is methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate is COC(=O)C1(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate?
The InChIKey is LJRDMQNGDZKYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c1-30-22(15-21(29-30)18-5-9-20(27)10-6-18)23(32)28-25(24(33)34-2)11-13-31(14-12-25)16-17-3-7-19(26)8-4-17/h3-10,15H,11-14,16H2,1-2H3,(H,28,32).
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate has a molecular weight of 501.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-4-[[3-(4-chlorophenyl)-1-methylpyrazole-5-carbonyl]amino]piperidine-4-carboxylate is sourced from PubChem (CID 171673545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).