tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate

C25H21ClFN3O3S — CID 46183641

IUPACtert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cnn(-c3ccc(Cl)cc3)c2)csc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C25H21ClFN3O3S/c1-25(2,3)33-24(32)21-20(16-12-28-30(13-16)19-9-7-17(26)8-10-19)14-34-23(21)29-22(31)15-5-4-6-18(27)11-15/h4-14H,1-3H3,(H,29,31)
InChIKeyDLPZLLNMUSEWCK-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.60
Rot. Bonds5

About tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 46183641) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
PubChem CID46183641
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2cnn(-c3ccc(Cl)cc3)c2)csc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C25H21ClFN3O3S/c1-25(2,3)33-24(32)21-20(16-12-28-30(13-16)19-9-7-17(26)8-10-19)14-34-23(21)29-22(31)15-5-4-6-18(27)11-15/h4-14H,1-3H3,(H,29,31)
InChIKeyDLPZLLNMUSEWCK-UHFFFAOYSA-N
XLogP6.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate (CID 46183641) is tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2cnn(-c3ccc(Cl)cc3)c2)csc1NC(=O)c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is DLPZLLNMUSEWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-25(2,3)33-24(32)21-20(16-12-28-30(13-16)19-9-7-17(26)8-10-19)14-34-23(21)29-22(31)15-5-4-6-18(27)11-15/h4-14H,1-3H3,(H,29,31).
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 46183641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).