[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate

C27H33N3O3 — CID 42838003

IUPAC[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
SMILESCCCc1nn(-c2cccc(C)c2)c(OC(C)=O)c1-c1ccc(NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O3/c1-7-9-23-25(20-12-14-21(15-13-20)28-24(32)17-27(4,5)6)26(33-19(3)31)30(29-23)22-11-8-10-18(2)16-22/h8,10-16H,7,9,17H2,1-6H3,(H,28,32)
InChIKeyYSXIYISTAYDDEF-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.10
Rot. Bonds7

About [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate

[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate (PubChem CID 42838003) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
PubChem CID42838003
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
SMILESCCCc1nn(-c2cccc(C)c2)c(OC(C)=O)c1-c1ccc(NC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C27H33N3O3/c1-7-9-23-25(20-12-14-21(15-13-20)28-24(32)17-27(4,5)6)26(33-19(3)31)30(29-23)22-11-8-10-18(2)16-22/h8,10-16H,7,9,17H2,1-6H3,(H,28,32)
InChIKeyYSXIYISTAYDDEF-UHFFFAOYSA-N
XLogP6.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339
[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
[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46150711
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 46013384
[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42837977
[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838275
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 42837955
[3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838406
[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838252
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate (CID 42838003) is [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate is CCCc1nn(-c2cccc(C)c2)c(OC(C)=O)c1-c1ccc(NC(=O)CC(C)(C)C)cc1.
What is the InChIKey of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate?
The InChIKey is YSXIYISTAYDDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-7-9-23-25(20-12-14-21(15-13-20)28-24(32)17-27(4,5)6)26(33-19(3)31)30(29-23)22-11-8-10-18(2)16-22/h8,10-16H,7,9,17H2,1-6H3,(H,28,32).
What are the key properties of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate?
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate has a molecular weight of 447.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate is sourced from PubChem (CID 42838003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).