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

C25H23N3O3S — CID 42837977

IUPAC[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C25H23N3O3S/c1-3-8-21-23(25(31-17(2)29)28(27-21)20-9-5-4-6-10-20)18-12-14-19(15-13-18)26-24(30)22-11-7-16-32-22/h4-7,9-16H,3,8H2,1-2H3,(H,26,30)
InChIKeyDHKHXQWMSQSSCU-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.73
Rot. Bonds7

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

[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 42837977) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID42837977
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C25H23N3O3S/c1-3-8-21-23(25(31-17(2)29)28(27-21)20-9-5-4-6-10-20)18-12-14-19(15-13-18)26-24(30)22-11-7-16-32-22/h4-7,9-16H,3,8H2,1-2H3,(H,26,30)
InChIKeyDHKHXQWMSQSSCU-UHFFFAOYSA-N
XLogP5.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838023
[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 42837976
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 46013384
[4-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylpropyl)-1-phenylpyrazol-5-yl] acetate
CID 46013370
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013907
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013773
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026988
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (CID 42837977) is [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is CCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is DHKHXQWMSQSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-8-21-23(25(31-17(2)29)28(27-21)20-9-5-4-6-10-20)18-12-14-19(15-13-18)26-24(30)22-11-7-16-32-22/h4-7,9-16H,3,8H2,1-2H3,(H,26,30).
What are the key properties of [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 445.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42837977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).