[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate

C24H27N3O3 — CID 42837976

IUPAC[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
SMILESCCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C24H27N3O3/c1-5-9-21-22(18-12-14-19(15-13-18)25-23(29)16(2)3)24(30-17(4)28)27(26-21)20-10-7-6-8-11-20/h6-8,10-16H,5,9H2,1-4H3,(H,25,29)
InChIKeyZKMSHZZYHOETRI-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.01
Rot. Bonds7

About [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate

[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate (PubChem CID 42837976) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
PubChem CID42837976
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
SMILESCCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C24H27N3O3/c1-5-9-21-22(18-12-14-19(15-13-18)25-23(29)16(2)3)24(30-17(4)28)27(26-21)20-10-7-6-8-11-20/h6-8,10-16H,5,9H2,1-4H3,(H,25,29)
InChIKeyZKMSHZZYHOETRI-UHFFFAOYSA-N
XLogP5.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42837977
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[4-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylpropyl)-1-phenylpyrazol-5-yl] acetate
CID 46013370
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
CID 42838003
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[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-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013907
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 46013384

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate (CID 42837976) is [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate is CCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
The InChIKey is ZKMSHZZYHOETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-9-21-22(18-12-14-19(15-13-18)25-23(29)16(2)3)24(30-17(4)28)27(26-21)20-10-7-6-8-11-20/h6-8,10-16H,5,9H2,1-4H3,(H,25,29).
What are the key properties of [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate has a molecular weight of 405.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate is sourced from PubChem (CID 42837976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).