[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate

C18H16BrN3O3S — CID 56559909

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCC(C)c1[nH]nc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1Br
InChIInChI=1S/C18H16BrN3O3S/c1-10(2)15-14(19)16(22-21-15)18(24)25-12-7-5-11(6-8-12)20-17(23)13-4-3-9-26-13/h3-10H,1-2H3,(H,20,23)(H,21,22)
InChIKeyPCAXQCRLJXLVQY-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.83
Rot. Bonds5

About [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate

[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate (PubChem CID 56559909) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
PubChem CID56559909
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
SMILESCC(C)c1[nH]nc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1Br
InChIInChI=1S/C18H16BrN3O3S/c1-10(2)15-14(19)16(22-21-15)18(24)25-12-7-5-11(6-8-12)20-17(23)13-4-3-9-26-13/h3-10H,1-2H3,(H,20,23)(H,21,22)
InChIKeyPCAXQCRLJXLVQY-UHFFFAOYSA-N
XLogP4.83
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-propan-2-yl-N-[4-(thiophene-2-carbonylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 56564996
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
[4-(thiophene-2-carbonylamino)phenyl] 2-amino-6-bromobenzoate
CID 166376273
N-[4-(4-propan-2-yloxyanilino)phenyl]thiophene-2-carboxamide
CID 112987822
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
N-(4-pyrimidin-2-yloxyphenyl)thiophene-2-carboxamide
CID 51173208
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
CID 86914619
4-bromo-N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567515

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate (CID 56559909) is [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate is CC(C)c1[nH]nc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1Br.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
The InChIKey is PCAXQCRLJXLVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-10(2)15-14(19)16(22-21-15)18(24)25-12-7-5-11(6-8-12)20-17(23)13-4-3-9-26-13/h3-10H,1-2H3,(H,20,23)(H,21,22).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate?
[4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 56559909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).