[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate

C29H30FN5O3 — CID 42838411

IUPAC[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)NC(C)C)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H30FN5O3/c1-18(2)31-29(37)32-23-12-6-20(7-13-23)26-27(21-8-14-24(15-9-21)34(4)5)33-35(28(26)38-19(3)36)25-16-10-22(30)11-17-25/h6-18H,1-5H3,(H2,31,32,37)
InChIKeyYWXBSHDLLUXINY-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.87
Rot. Bonds7

About [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate

[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 42838411) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID42838411
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)NC(C)C)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H30FN5O3/c1-18(2)31-29(37)32-23-12-6-20(7-13-23)26-27(21-8-14-24(15-9-21)34(4)5)33-35(28(26)38-19(3)36)25-16-10-22(30)11-17-25/h6-18H,1-5H3,(H2,31,32,37)
InChIKeyYWXBSHDLLUXINY-UHFFFAOYSA-N
XLogP5.87
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013971
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate (CID 42838411) is [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)NC(C)C)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is YWXBSHDLLUXINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18(2)31-29(37)32-23-12-6-20(7-13-23)26-27(21-8-14-24(15-9-21)34(4)5)33-35(28(26)38-19(3)36)25-16-10-22(30)11-17-25/h6-18H,1-5H3,(H2,31,32,37).
What are the key properties of [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate?
[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 515.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42838411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).