N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide

C28H32Cl2N4O4 — CID 45488582

IUPACN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H32Cl2N4O4/c1-5-6-7-12-33(27(36)18-8-11-22-23(13-18)38-17-37-22)16-26(35)31-25-15-24(28(2,3)4)32-34(25)19-9-10-20(29)21(30)14-19/h8-11,13-15H,5-7,12,16-17H2,1-4H3,(H,31,35)
InChIKeyMDZAQEJGQKJAKT-UHFFFAOYSA-N
MW559.49 g/mol
LogP6.48
Rot. Bonds9

About N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (PubChem CID 45488582) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
PubChem CID45488582
Molecular FormulaC28H32Cl2N4O4
Molecular Weight559.49 g/mol
Exact Mass558.18
IUPAC NameN-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H32Cl2N4O4/c1-5-6-7-12-33(27(36)18-8-11-22-23(13-18)38-17-37-22)16-26(35)31-25-15-24(28(2,3)4)32-34(25)19-9-10-20(29)21(30)14-19/h8-11,13-15H,5-7,12,16-17H2,1-4H3,(H,31,35)
InChIKeyMDZAQEJGQKJAKT-UHFFFAOYSA-N
XLogP6.48
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (CID 45488582) is N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is MDZAQEJGQKJAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O4/c1-5-6-7-12-33(27(36)18-8-11-22-23(13-18)38-17-37-22)16-26(35)31-25-15-24(28(2,3)4)32-34(25)19-9-10-20(29)21(30)14-19/h8-11,13-15H,5-7,12,16-17H2,1-4H3,(H,31,35).
What are the key properties of N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45488582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).