[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate

C30H32N6O4 — CID 175242127

IUPAC[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)On1cc(-c2cccc(C(=O)Nc3nc(CCCC(=O)NC4CC4)cn3-c3ccccc3)c2)cn1
InChIInChI=1S/C30H32N6O4/c1-20(2)29(39)40-36-18-23(17-31-36)21-8-6-9-22(16-21)28(38)34-30-33-25(10-7-13-27(37)32-24-14-15-24)19-35(30)26-11-4-3-5-12-26/h3-6,8-9,11-12,16-20,24H,7,10,13-15H2,1-2H3,(H,32,37)(H,33,34,38)
InChIKeyMKHZPAGYADKDBF-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.20
Rot. Bonds11

About [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate

[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate (PubChem CID 175242127) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate
PubChem CID175242127
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)On1cc(-c2cccc(C(=O)Nc3nc(CCCC(=O)NC4CC4)cn3-c3ccccc3)c2)cn1
InChIInChI=1S/C30H32N6O4/c1-20(2)29(39)40-36-18-23(17-31-36)21-8-6-9-22(16-21)28(38)34-30-33-25(10-7-13-27(37)32-24-14-15-24)19-35(30)26-11-4-3-5-12-26/h3-6,8-9,11-12,16-20,24H,7,10,13-15H2,1-2H3,(H,32,37)(H,33,34,38)
InChIKeyMKHZPAGYADKDBF-UHFFFAOYSA-N
XLogP4.20
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-phenyl-4-(7-phenylheptyl)imidazol-2-yl]-3-(1H-pyrazol-4-yl)benzamide
CID 167650474
N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
CID 156717829
2-[4-(3-aminophenyl)pyrazol-1-yl]-N-cyclopropylacetamide
CID 63338058
3-[4-(3-aminophenyl)pyrazol-1-yl]-N-cyclopropylpropanamide
CID 63338279
3-(2-amino-4-propylpyrido[3,2-d]pyrimidin-6-yl)-N-cyclopropylbenzamide
CID 68915273
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 110486267
3-(1-methylpyrazol-4-yl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]benzamide
CID 119058818
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1-phenylpyrazol-4-yl)acetate
CID 31022979
N-cyclopropyl-3-(1-methyl-3-phenylpyrazol-4-yl)propanamide
CID 53033035
N-(1,4-diphenylimidazol-2-yl)-4-(2-phenylethyl)benzamide
CID 70261482
2-(cyclopropylamino)-N-[4-phenyl-1-(4-propan-2-ylphenyl)imidazol-2-yl]acetamide
CID 42825395

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate?
The IUPAC name of [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate (CID 175242127) is [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate.
What is the SMILES notation for [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate?
The canonical SMILES for [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate is CC(C)C(=O)On1cc(-c2cccc(C(=O)Nc3nc(CCCC(=O)NC4CC4)cn3-c3ccccc3)c2)cn1.
What is the InChIKey of [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate?
The InChIKey is MKHZPAGYADKDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-20(2)29(39)40-36-18-23(17-31-36)21-8-6-9-22(16-21)28(38)34-30-33-25(10-7-13-27(37)32-24-14-15-24)19-35(30)26-11-4-3-5-12-26/h3-6,8-9,11-12,16-20,24H,7,10,13-15H2,1-2H3,(H,32,37)(H,33,34,38).
What are the key properties of [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate?
[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate has a molecular weight of 540.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate is sourced from PubChem (CID 175242127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).