(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone

C23H29ClN6O — CID 136872989

IUPAC(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCCn1cc(Cl)c(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\C2CCCC2)n1
InChIInChI=1S/C23H29ClN6O/c1-2-30-14-18(24)20(28-30)21(31)29-12-11-23(15-29)22(26-17-8-4-5-9-17)27-19-10-6-3-7-16(19)13-25-23/h3,6-7,10,14,17,25H,2,4-5,8-9,11-13,15H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyZYAHUUYPCUSXDG-QHCPKHFHSA-N
MW440.98 g/mol
LogP3.70
Rot. Bonds3

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

(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 136872989) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
PubChem CID136872989
Molecular FormulaC23H29ClN6O
Molecular Weight440.98 g/mol
Exact Mass440.21
IUPAC Name(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCCn1cc(Cl)c(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\C2CCCC2)n1
InChIInChI=1S/C23H29ClN6O/c1-2-30-14-18(24)20(28-30)21(31)29-12-11-23(15-29)22(26-17-8-4-5-9-17)27-19-10-6-3-7-16(19)13-25-23/h3,6-7,10,14,17,25H,2,4-5,8-9,11-13,15H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyZYAHUUYPCUSXDG-QHCPKHFHSA-N
XLogP3.70
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.70
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

[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
CID 136872963
[(2R)-3-tert-butyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 136872826
(2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
CID 136666905
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
CID 136873065
[(2S)-3-cyclopentyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-piperidine]-1'-yl]-(2-ethylpyrazol-3-yl)methanone
CID 137239002
[(3S)-2-tert-butyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]-cyclobutylmethanone
CID 136873017
[(2R)-3-cyclopentyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-phenylmethanone
CID 136872758
(5-chloro-2-methoxyphenyl)-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136872922
(5-chloro-2-fluorophenyl)-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136666849
(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 133067064
[(2R)-3-cyclopentyliminospiro[1,4-dihydroquinoxaline-2,3'-piperidine]-1'-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 136743815
3-methoxy-1-[2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 136666855

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (CID 136872989) is (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is CCn1cc(Cl)c(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\C2CCCC2)n1.
What is the InChIKey of (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is ZYAHUUYPCUSXDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-2-30-14-18(24)20(28-30)21(31)29-12-11-23(15-29)22(26-17-8-4-5-9-17)27-19-10-6-3-7-16(19)13-25-23/h3,6-7,10,14,17,25H,2,4-5,8-9,11-13,15H2,1H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
(4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 440.98 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-3-yl)-[(3S)-2-cyclopentyliminospiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 136872989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).