tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C19H24N4O3 — CID 130431129

IUPACtert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCc1ccc(C(=O)NCc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C19H24N4O3/c1-12-5-7-13(8-6-12)17(24)20-9-15-14-10-23(11-16(14)22-21-15)18(25)26-19(2,3)4/h5-8H,9-11H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyMKEWRTTYQPJYHH-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 130431129) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID130431129
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCc1ccc(C(=O)NCc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C19H24N4O3/c1-12-5-7-13(8-6-12)17(24)20-9-15-14-10-23(11-16(14)22-21-15)18(25)26-19(2,3)4/h5-8H,9-11H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyMKEWRTTYQPJYHH-UHFFFAOYSA-N
XLogP2.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-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

tert-butyl 3-(furan-2-ylmethylcarbamoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576117
tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 112532544
3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 130431238
tert-butyl 3-(2-methoxyethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 42873438
tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 71476793
tert-butyl 3-(butylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585306
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
CID 83866798
tert-butyl 3-[(2-ethylphenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84575552
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307
tert-butyl 3-ethoxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 130431129) is tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is Cc1ccc(C(=O)NCc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is MKEWRTTYQPJYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-5-7-13(8-6-12)17(24)20-9-15-14-10-23(11-16(14)22-21-15)18(25)26-19(2,3)4/h5-8H,9-11H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 130431129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).