N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide

C23H20Cl3N3O2 — CID 102165205

IUPACN-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C#CCO
InChIInChI=1S/C23H20Cl3N3O2/c1-23(2,3)27-22(31)20-17(5-4-12-30)21(14-6-8-15(24)9-7-14)29(28-20)19-11-10-16(25)13-18(19)26/h6-11,13,30H,12H2,1-3H3,(H,27,31)
InChIKeyUGHLPVPBMWKXNL-UHFFFAOYSA-N
MW476.79 g/mol
LogP5.37
Rot. Bonds3

About N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide

N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide (PubChem CID 102165205) has the molecular formula C23H20Cl3N3O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide
PubChem CID102165205
Molecular FormulaC23H20Cl3N3O2
Molecular Weight476.79 g/mol
Exact Mass475.06
IUPAC NameN-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C#CCO
InChIInChI=1S/C23H20Cl3N3O2/c1-23(2,3)27-22(31)20-17(5-4-12-30)21(14-6-8-15(24)9-7-14)29(28-20)19-11-10-16(25)13-18(19)26/h6-11,13,30H,12H2,1-3H3,(H,27,31)
InChIKeyUGHLPVPBMWKXNL-UHFFFAOYSA-N
XLogP5.37
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide (CID 102165205) is N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide is CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C#CCO.
What is the InChIKey of N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide?
The InChIKey is UGHLPVPBMWKXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2/c1-23(2,3)27-22(31)20-17(5-4-12-30)21(14-6-8-15(24)9-7-14)29(28-20)19-11-10-16(25)13-18(19)26/h6-11,13,30H,12H2,1-3H3,(H,27,31).
What are the key properties of N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide?
N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide has a molecular weight of 476.79 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(3-hydroxyprop-1-ynyl)pyrazole-3-carboxamide is sourced from PubChem (CID 102165205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).