N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide

C23H26N6O — CID 166161453

IUPACN-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide
SMILESCc1ccc(-c2cnn3c2CN(Cc2ccccc2)CC3)cc1/C(CN)=N\NC=O
InChIInChI=1S/C23H26N6O/c1-17-7-8-19(11-20(17)22(12-24)27-25-16-30)21-13-26-29-10-9-28(15-23(21)29)14-18-5-3-2-4-6-18/h2-8,11,13,16H,9-10,12,14-15,24H2,1H3,(H,25,30)/b27-22-
InChIKeyCPPDEWYNSHYOHR-QYQHSDTDSA-N
MW402.50 g/mol
LogP2.28
Rot. Bonds7

About N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide

N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide (PubChem CID 166161453) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide.

Molecular Properties

Compound NameN-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide
PubChem CID166161453
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide
SMILESCc1ccc(-c2cnn3c2CN(Cc2ccccc2)CC3)cc1/C(CN)=N\NC=O
InChIInChI=1S/C23H26N6O/c1-17-7-8-19(11-20(17)22(12-24)27-25-16-30)21-13-26-29-10-9-28(15-23(21)29)14-18-5-3-2-4-6-18/h2-8,11,13,16H,9-10,12,14-15,24H2,1H3,(H,25,30)/b27-22-
InChIKeyCPPDEWYNSHYOHR-QYQHSDTDSA-N
XLogP2.28
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide?
The IUPAC name of N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide (CID 166161453) is N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide.
What is the SMILES notation for N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide?
The canonical SMILES for N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide is Cc1ccc(-c2cnn3c2CN(Cc2ccccc2)CC3)cc1/C(CN)=N\NC=O.
What is the InChIKey of N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide?
The InChIKey is CPPDEWYNSHYOHR-QYQHSDTDSA-N. The full InChI is InChI=1S/C23H26N6O/c1-17-7-8-19(11-20(17)22(12-24)27-25-16-30)21-13-26-29-10-9-28(15-23(21)29)14-18-5-3-2-4-6-18/h2-8,11,13,16H,9-10,12,14-15,24H2,1H3,(H,25,30)/b27-22-.
What are the key properties of N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide?
N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide has a molecular weight of 402.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-amino-1-[5-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-2-methylphenyl]ethylidene]amino]formamide is sourced from PubChem (CID 166161453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).