(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone

C22H30N6O — CID 136666905

IUPAC(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CCC2(C1)NCc1ccccc1N/C2=N\C(C)(C)C
InChIInChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26)
InChIKeySBHBIOXLBPZHNI-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.90
Rot. Bonds2

About (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone

(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone (PubChem CID 136666905) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
PubChem CID136666905
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CCC2(C1)NCc1ccccc1N/C2=N\C(C)(C)C
InChIInChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26)
InChIKeySBHBIOXLBPZHNI-UHFFFAOYSA-N
XLogP2.90
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 1084338
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CID 3091786
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-3-pyrazolecarboxamide
CID 24817447
1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]indoline
CID 725789
1-methyl-N-{[1-(3-methylbenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1H-pyrazole-5-carboxamide
CID 16033359
2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 24791246
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-3-pyrazolecarboxamide
CID 24793944
2-benzyl-5-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137175277
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrazole-5-carboxamide
CID 71288561
US10343992, Example 150
CID 122590713
2-[3-(2,3-dihydroindole-1-carbonyl)pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137049134

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone (CID 136666905) is (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1CCC2(C1)NCc1ccccc1N/C2=N\C(C)(C)C.
What is the InChIKey of (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is SBHBIOXLBPZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26).
What are the key properties of (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone?
(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 394.52 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 136666905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).