N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide

C24H26Cl2FN5O2 — CID 1052694

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H26Cl2FN5O2/c1-5-31(23(34)28-18-8-6-7-17(25)22(18)26)14-21(33)29-20-13-19(24(2,3)4)30-32(20)16-11-9-15(27)10-12-16/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyRSCYSUUHUZNPNX-UHFFFAOYSA-N
MW506.41 g/mol
LogP6.11
Rot. Bonds6

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide (PubChem CID 1052694) has the molecular formula C24H26Cl2FN5O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
PubChem CID1052694
Molecular FormulaC24H26Cl2FN5O2
Molecular Weight506.41 g/mol
Exact Mass505.14
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H26Cl2FN5O2/c1-5-31(23(34)28-18-8-6-7-17(25)22(18)26)14-21(33)29-20-13-19(24(2,3)4)30-32(20)16-11-9-15(27)10-12-16/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyRSCYSUUHUZNPNX-UHFFFAOYSA-N
XLogP6.11
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide (CID 1052694) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is RSCYSUUHUZNPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2/c1-5-31(23(34)28-18-8-6-7-17(25)22(18)26)14-21(33)29-20-13-19(24(2,3)4)30-32(20)16-11-9-15(27)10-12-16/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 506.41 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 1052694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).