tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate

C26H30N4O4 — CID 118900489

IUPACtert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C26H30N4O4/c1-26(2,3)34-25(32)29-12-13-30(22(17-29)18-8-6-5-7-9-18)24(31)19-10-11-21(23(14-19)33-4)20-15-27-28-16-20/h5-11,14-16,22H,12-13,17H2,1-4H3,(H,27,28)
InChIKeyNJMVNFKRCRFITG-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate

tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate (PubChem CID 118900489) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
PubChem CID118900489
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nametert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C26H30N4O4/c1-26(2,3)34-25(32)29-12-13-30(22(17-29)18-8-6-5-7-9-18)24(31)19-10-11-21(23(14-19)33-4)20-15-27-28-16-20/h5-11,14-16,22H,12-13,17H2,1-4H3,(H,27,28)
InChIKeyNJMVNFKRCRFITG-UHFFFAOYSA-N
XLogP4.52
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 130304794
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone
CID 118878837
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118878845
[2-[3-(furan-3-yl)phenyl]pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 118878965
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone
CID 118878838
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 145021807
4-(3,4-dimethoxybenzoyl)-N-(4-methoxyphenyl)-3-phenylpiperazine-1-carboxamide
CID 59689595
(3-methoxy-4-methylphenyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 25489891
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 2771842
4-(3,4-dimethoxybenzoyl)-N-naphthalen-1-yl-3-phenylpiperazine-1-carboxamide
CID 59690683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate (CID 118900489) is tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2c2ccccc2)ccc1-c1cn[nH]c1.
What is the InChIKey of tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate?
The InChIKey is NJMVNFKRCRFITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-26(2,3)34-25(32)29-12-13-30(22(17-29)18-8-6-5-7-9-18)24(31)19-10-11-21(23(14-19)33-4)20-15-27-28-16-20/h5-11,14-16,22H,12-13,17H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate?
tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 118900489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).