tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate

C27H32N4O5 — CID 55509279

IUPACtert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(33)30-15-13-29(14-16-30)25(32)22-18-31(19-9-7-6-8-10-19)28-24(22)21-17-20(34-4)11-12-23(21)35-5/h6-12,17-18H,13-16H2,1-5H3
InChIKeyNDJCVQHKSXEKJG-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 55509279) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID55509279
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nametert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(33)30-15-13-29(14-16-30)25(32)22-18-31(19-9-7-6-8-10-19)28-24(22)21-17-20(34-4)11-12-23(21)35-5/h6-12,17-18H,13-16H2,1-5H3
InChIKeyNDJCVQHKSXEKJG-UHFFFAOYSA-N
XLogP4.25
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402162
azocan-1-yl-[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112793142
[3-(2,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-morpholin-4-ylmethanone
CID 29202082
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763080
[2-(cyclopropylamino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684989
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
3-(2,5-dimethoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 52706502
[(3S)-2-oxooxolan-3-yl] 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 7684985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate (CID 55509279) is tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate is COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is NDJCVQHKSXEKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)36-26(33)30-15-13-29(14-16-30)25(32)22-18-31(19-9-7-6-8-10-19)28-24(22)21-17-20(34-4)11-12-23(21)35-5/h6-12,17-18H,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 55509279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).