[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate

C27H31N3O3 — CID 46013765

IUPAC[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C3CCCC3)cc2)c(C(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C27H31N3O3/c1-17(2)25-24(20-11-13-22(14-12-20)28-26(32)21-7-5-6-8-21)27(33-19(4)31)30(29-25)23-15-9-18(3)10-16-23/h9-17,21H,5-8H2,1-4H3,(H,28,32)
InChIKeyLWTKUVQMIPVZFX-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.03
Rot. Bonds6

About [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate

[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46013765) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46013765
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C3CCCC3)cc2)c(C(C)C)nn1-c1ccc(C)cc1
InChIInChI=1S/C27H31N3O3/c1-17(2)25-24(20-11-13-22(14-12-20)28-26(32)21-7-5-6-8-21)27(33-19(4)31)30(29-25)23-15-9-18(3)10-16-23/h9-17,21H,5-8H2,1-4H3,(H,28,32)
InChIKeyLWTKUVQMIPVZFX-UHFFFAOYSA-N
XLogP6.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013284
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013787
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029224
N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029147
[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 42837976
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346

Frequently Asked Questions

What is the IUPAC name of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate (CID 46013765) is [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)C3CCCC3)cc2)c(C(C)C)nn1-c1ccc(C)cc1.
What is the InChIKey of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is LWTKUVQMIPVZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17(2)25-24(20-11-13-22(14-12-20)28-26(32)21-7-5-6-8-21)27(33-19(4)31)30(29-25)23-15-9-18(3)10-16-23/h9-17,21H,5-8H2,1-4H3,(H,28,32).
What are the key properties of [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 445.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).