tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine

C32H48N4O3 — CID 153336861

IUPACtert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine
SMILESCC.CC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)c2cccc(C(C)(C)C)c2)c1.CCCNCC
InChIInChI=1S/C25H29N3O3.C5H13N.C2H6/c1-24(2,3)19-11-7-10-18(15-19)22(29)27-20-12-8-9-17(16-20)21-13-14-26-28(21)23(30)31-25(4,5)6;1-3-5-6-4-2;1-2/h7-16H,1-6H3,(H,27,29);6H,3-5H2,1-2H3;1-2H3
InChIKeyQSZCUHHHLXCSQN-UHFFFAOYSA-N
MW536.76 g/mol
LogP7.92
Rot. Bonds6

About tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine

tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine (PubChem CID 153336861) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine.

Molecular Properties

Compound Nametert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine
PubChem CID153336861
Molecular FormulaC32H48N4O3
Molecular Weight536.76 g/mol
Exact Mass536.37
IUPAC Nametert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine
SMILESCC.CC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)c2cccc(C(C)(C)C)c2)c1.CCCNCC
InChIInChI=1S/C25H29N3O3.C5H13N.C2H6/c1-24(2,3)19-11-7-10-18(15-19)22(29)27-20-12-8-9-17(16-20)21-13-14-26-28(21)23(30)31-25(4,5)6;1-3-5-6-4-2;1-2/h7-16H,1-6H3,(H,27,29);6H,3-5H2,1-2H3;1-2H3
InChIKeyQSZCUHHHLXCSQN-UHFFFAOYSA-N
XLogP7.92
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[3-[(3-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
CID 153336868
tert-butyl 5-[3-[(3-phenylmethoxyphenyl)carbamoylamino]phenyl]pyrazole-1-carboxylate
CID 139434985
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
tert-butyl 5-[3-[2-oxo-2-[3-(piperidin-1-ylmethyl)phenyl]ethyl]phenyl]pyrazole-1-carboxylate;3-(piperidin-1-ylmethyl)benzoic acid
CID 157367369
N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131136
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
N-[3-[2-(3-methylimidazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46883539
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
N-(3-tert-butylphenyl)-2-tritiobenzamide
CID 162779949
tert-butyl N-[3-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55766558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?
The IUPAC name of tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine (CID 153336861) is tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine.
What is the SMILES notation for tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?
The canonical SMILES for tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine is CC.CC(C)(C)OC(=O)n1nccc1-c1cccc(NC(=O)c2cccc(C(C)(C)C)c2)c1.CCCNCC.
What is the InChIKey of tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?
The InChIKey is QSZCUHHHLXCSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C5H13N.C2H6/c1-24(2,3)19-11-7-10-18(15-19)22(29)27-20-12-8-9-17(16-20)21-13-14-26-28(21)23(30)31-25(4,5)6;1-3-5-6-4-2;1-2/h7-16H,1-6H3,(H,27,29);6H,3-5H2,1-2H3;1-2H3.
What are the key properties of tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine?
tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine has a molecular weight of 536.76 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[(3-tert-butylbenzoyl)amino]phenyl]pyrazole-1-carboxylate;ethane;N-ethylpropan-1-amine is sourced from PubChem (CID 153336861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).