tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate

C23H31N3O7 — CID 132514335

IUPACtert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate
SMILESCOc1cc(C2C(C(=O)NC(=O)OC(C)(C)C)=CN3C(=O)CC(C)(C)N23)cc(OC)c1OC
InChIInChI=1S/C23H31N3O7/c1-22(2,3)33-21(29)24-20(28)14-12-25-17(27)11-23(4,5)26(25)18(14)13-9-15(30-6)19(32-8)16(10-13)31-7/h9-10,12,18H,11H2,1-8H3,(H,24,28,29)
InChIKeyKIRQGYOITQJZMX-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate

tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate (PubChem CID 132514335) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate
PubChem CID132514335
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Nametert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate
SMILESCOc1cc(C2C(C(=O)NC(=O)OC(C)(C)C)=CN3C(=O)CC(C)(C)N23)cc(OC)c1OC
InChIInChI=1S/C23H31N3O7/c1-22(2,3)33-21(29)24-20(28)14-12-25-17(27)11-23(4,5)26(25)18(14)13-9-15(30-6)19(32-8)16(10-13)31-7/h9-10,12,18H,11H2,1-8H3,(H,24,28,29)
InChIKeyKIRQGYOITQJZMX-UHFFFAOYSA-N
XLogP2.93
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate 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

6-Amino-1-propyl-5-[pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 16268553
Dimethyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505763
Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095705
Methyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095709
Methyl 3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095714
1-Phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 73663343
6-amino-1-propyl-5-[(R)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 8891205
6-amino-1-propyl-5-[(R)-pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 8891206
6-amino-1-propyl-5-[(S)-pyrrolidin-1-ium-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 8891207
6-amino-1-propyl-5-[(S)-pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 8891208
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(3,4,5-trimethoxyphenyl)methyl]buta-2,3-dienoate
CID 44238763
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 55714302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate (CID 132514335) is tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate is COc1cc(C2C(C(=O)NC(=O)OC(C)(C)C)=CN3C(=O)CC(C)(C)N23)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate?
The InChIKey is KIRQGYOITQJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-22(2,3)33-21(29)24-20(28)14-12-25-17(27)11-23(4,5)26(25)18(14)13-9-15(30-6)19(32-8)16(10-13)31-7/h9-10,12,18H,11H2,1-8H3,(H,24,28,29).
What are the key properties of tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate?
tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate has a molecular weight of 461.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-dimethyl-1-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carbonyl]carbamate is sourced from PubChem (CID 132514335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).