tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate

C33H33Cl3N4O3 — CID 57342881

IUPACtert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate
SMILESCc1c(C(=O)N2CCC(NC(=O)OC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl3N4O3/c1-21-28(38-40(27-15-14-25(35)20-26(27)36)29(21)22-10-12-24(34)13-11-22)30(41)39-18-16-33(17-19-39,23-8-6-5-7-9-23)37-31(42)43-32(2,3)4/h5-15,20H,16-19H2,1-4H3,(H,37,42)
InChIKeyIFFMOLDJKZHPFJ-UHFFFAOYSA-N
MW640.01 g/mol
LogP8.46
Rot. Bonds5

About tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate (PubChem CID 57342881) has the molecular formula C33H33Cl3N4O3 and a molecular weight of 640.01 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate
PubChem CID57342881
Molecular FormulaC33H33Cl3N4O3
Molecular Weight640.01 g/mol
Exact Mass638.16
IUPAC Nametert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate
SMILESCc1c(C(=O)N2CCC(NC(=O)OC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl3N4O3/c1-21-28(38-40(27-15-14-25(35)20-26(27)36)29(21)22-10-12-24(34)13-11-22)30(41)39-18-16-33(17-19-39,23-8-6-5-7-9-23)37-31(42)43-32(2,3)4/h5-15,20H,16-19H2,1-4H3,(H,37,42)
InChIKeyIFFMOLDJKZHPFJ-UHFFFAOYSA-N
XLogP8.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.01
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate (CID 57342881) is tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate is Cc1c(C(=O)N2CCC(NC(=O)OC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate?
The InChIKey is IFFMOLDJKZHPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl3N4O3/c1-21-28(38-40(27-15-14-25(35)20-26(27)36)29(21)22-10-12-24(34)13-11-22)30(41)39-18-16-33(17-19-39,23-8-6-5-7-9-23)37-31(42)43-32(2,3)4/h5-15,20H,16-19H2,1-4H3,(H,37,42).
What are the key properties of tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate has a molecular weight of 640.01 g/mol, XLogP of 8.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate is sourced from PubChem (CID 57342881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).