propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate

C26H31N3O4 — CID 118736203

IUPACpropyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCCC)nn2-c2ccccc2)c1
InChIInChI=1S/C26H31N3O4/c1-3-5-6-10-16-27-26(31)33-22-15-11-12-20(18-22)24-19-23(25(30)32-17-4-2)28-29(24)21-13-8-7-9-14-21/h7-9,11-15,18-19H,3-6,10,16-17H2,1-2H3,(H,27,31)
InChIKeyMEDDXNJVXCVZOY-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.77
Rot. Bonds11

About propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate

propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 118736203) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
PubChem CID118736203
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namepropyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCCC)nn2-c2ccccc2)c1
InChIInChI=1S/C26H31N3O4/c1-3-5-6-10-16-27-26(31)33-22-15-11-12-20(18-22)24-19-23(25(30)32-17-4-2)28-29(24)21-13-8-7-9-14-21/h7-9,11-15,18-19H,3-6,10,16-17H2,1-2H3,(H,27,31)
InChIKeyMEDDXNJVXCVZOY-UHFFFAOYSA-N
XLogP5.77
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.77
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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Related Compounds

1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
(S)-2-amino-N-(3-(5-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574265
(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449876
Ethyl 1-[[3-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741220
Ethyl 1-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741256
N-(3-methoxybenzyl)-5-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 16022629
ethyl 5-[(2-methoxybenzoyl)oxy]-1-phenyl-1H-pyrazole-3-carboxylate
CID 1256813
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
Ethyl 5-(4-methoxybenzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 15991386
N-[2-(2,5-Dimethoxyphenyl)ethyl]-2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}acetamide
CID 20919638

Frequently Asked Questions

What is the IUPAC name of propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (CID 118736203) is propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is CCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCCC)nn2-c2ccccc2)c1.
What is the InChIKey of propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is MEDDXNJVXCVZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-5-6-10-16-27-26(31)33-22-15-11-12-20(18-22)24-19-23(25(30)32-17-4-2)28-29(24)21-13-8-7-9-14-21/h7-9,11-15,18-19H,3-6,10,16-17H2,1-2H3,(H,27,31).
What are the key properties of propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 118736203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).