[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C22H29N5O3 — CID 24765800

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CC3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C22H29N5O3/c1-22(2)18-16(19(25-24-18)23-20(28)15-10-11-15)12-27(22)21(29)30-17(13-26(3)4)14-8-6-5-7-9-14/h5-9,15,17H,10-13H2,1-4H3,(H2,23,24,25,28)/t17-/m1/s1
InChIKeyRAHVVNQIDRKVPA-QGZVFWFLSA-N
MW411.51 g/mol
LogP3.25
Rot. Bonds6

About [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 24765800) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID24765800
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CC3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C22H29N5O3/c1-22(2)18-16(19(25-24-18)23-20(28)15-10-11-15)12-27(22)21(29)30-17(13-26(3)4)14-8-6-5-7-9-14/h5-9,15,17H,10-13H2,1-4H3,(H2,23,24,25,28)/t17-/m1/s1
InChIKeyRAHVVNQIDRKVPA-QGZVFWFLSA-N
XLogP3.25
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 24765800) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CC3)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is RAHVVNQIDRKVPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2)18-16(19(25-24-18)23-20(28)15-10-11-15)12-27(22)21(29)30-17(13-26(3)4)14-8-6-5-7-9-14/h5-9,15,17H,10-13H2,1-4H3,(H2,23,24,25,28)/t17-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopropanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24765800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).