[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate

C25H21N3O3S — CID 42838023

IUPAC[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C25H21N3O3S/c1-16(29)31-25-22(23(18-9-10-18)27-28(25)20-6-3-2-4-7-20)17-11-13-19(14-12-17)26-24(30)21-8-5-15-32-21/h2-8,11-15,18H,9-10H2,1H3,(H,26,30)
InChIKeyRAWXJNCLUNILKD-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.66
Rot. Bonds6

About [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate

[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 42838023) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID42838023
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C25H21N3O3S/c1-16(29)31-25-22(23(18-9-10-18)27-28(25)20-6-3-2-4-7-20)17-11-13-19(14-12-17)26-24(30)21-8-5-15-32-21/h2-8,11-15,18H,9-10H2,1H3,(H,26,30)
InChIKeyRAWXJNCLUNILKD-UHFFFAOYSA-N
XLogP5.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42837977
[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013284
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337
[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46013315
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 46013384
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013773
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838036
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (CID 42838023) is [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(C2CC2)nn1-c1ccccc1.
What is the InChIKey of [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is RAWXJNCLUNILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-16(29)31-25-22(23(18-9-10-18)27-28(25)20-6-3-2-4-7-20)17-11-13-19(14-12-17)26-24(30)21-8-5-15-32-21/h2-8,11-15,18H,9-10H2,1H3,(H,26,30).
What are the key properties of [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 443.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42838023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).