(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C34H28ClN5O2 — CID 162193904

IUPAC(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)cc(N=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C34H28ClN5O2/c1-22-17-26(19-31(37-22)38-32(24-9-5-3-6-10-24)25-11-7-4-8-12-25)30(41)18-27-20-36-40-23(2)21-39(34(42)33(27)40)29-15-13-28(35)14-16-29/h3-17,19-20,23H,18,21H2,1-2H3/t23-/m0/s1
InChIKeyBDIFZQZHISKYLL-QHCPKHFHSA-N
MW574.08 g/mol
LogP7.06
Rot. Bonds7

About (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 162193904) has the molecular formula C34H28ClN5O2 and a molecular weight of 574.08 g/mol. Its IUPAC name is (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID162193904
Molecular FormulaC34H28ClN5O2
Molecular Weight574.08 g/mol
Exact Mass573.19
IUPAC Name(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)cc(N=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C34H28ClN5O2/c1-22-17-26(19-31(37-22)38-32(24-9-5-3-6-10-24)25-11-7-4-8-12-25)30(41)18-27-20-36-40-23(2)21-39(34(42)33(27)40)29-15-13-28(35)14-16-29/h3-17,19-20,23H,18,21H2,1-2H3/t23-/m0/s1
InChIKeyBDIFZQZHISKYLL-QHCPKHFHSA-N
XLogP7.06
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 162193904) is (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1cc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)cc(N=C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is BDIFZQZHISKYLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H28ClN5O2/c1-22-17-26(19-31(37-22)38-32(24-9-5-3-6-10-24)25-11-7-4-8-12-25)30(41)18-27-20-36-40-23(2)21-39(34(42)33(27)40)29-15-13-28(35)14-16-29/h3-17,19-20,23H,18,21H2,1-2H3/t23-/m0/s1.
What are the key properties of (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 574.08 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 162193904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).