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

C24H26Cl3N5O2 — CID 3502502

IUPACN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl3N5O2/c1-5-31(23(34)28-19-11-8-16(26)12-18(19)27)14-22(33)29-21-13-20(24(2,3)4)30-32(21)17-9-6-15(25)7-10-17/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyXBRFMQXXYDDINW-UHFFFAOYSA-N
MW522.86 g/mol
LogP6.62
Rot. Bonds6

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

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide (PubChem CID 3502502) has the molecular formula C24H26Cl3N5O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide
PubChem CID3502502
Molecular FormulaC24H26Cl3N5O2
Molecular Weight522.86 g/mol
Exact Mass521.12
IUPAC NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl3N5O2/c1-5-31(23(34)28-19-11-8-16(26)12-18(19)27)14-22(33)29-21-13-20(24(2,3)4)30-32(21)17-9-6-15(25)7-10-17/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyXBRFMQXXYDDINW-UHFFFAOYSA-N
XLogP6.62
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Pyrazolourea, 1a
CID 25210518
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 24d
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CID 9800984
1-[2-(4-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
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3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(2,3-dichlorophenyl)urea
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1-(3-tert-butyl-1-m-tolyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 44473625
1-[3-Tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide (CID 3502502) is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is XBRFMQXXYDDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3N5O2/c1-5-31(23(34)28-19-11-8-16(26)12-18(19)27)14-22(33)29-21-13-20(24(2,3)4)30-32(21)17-9-6-15(25)7-10-17/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide?
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 522.86 g/mol, XLogP of 6.62, 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-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 3502502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).