2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide

C20H23N7O — CID 144519958

IUPAC2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
SMILES[H]/N=C/c1cnc(Nc2ccn(CC(=O)N(C)C)n2)cc1NCc1ccccc1
InChIInChI=1S/C20H23N7O/c1-26(2)20(28)14-27-9-8-18(25-27)24-19-10-17(16(11-21)13-23-19)22-12-15-6-4-3-5-7-15/h3-11,13,21H,12,14H2,1-2H3,(H2,22,23,24,25)/b21-11+
InChIKeyKDDNXZIVUGZUHK-SRZZPIQSSA-N
MW377.45 g/mol
LogP2.72
Rot. Bonds8

About 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide

2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 144519958) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID144519958
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
SMILES[H]/N=C/c1cnc(Nc2ccn(CC(=O)N(C)C)n2)cc1NCc1ccccc1
InChIInChI=1S/C20H23N7O/c1-26(2)20(28)14-27-9-8-18(25-27)24-19-10-17(16(11-21)13-23-19)22-12-15-6-4-3-5-7-15/h3-11,13,21H,12,14H2,1-2H3,(H2,22,23,24,25)/b21-11+
InChIKeyKDDNXZIVUGZUHK-SRZZPIQSSA-N
XLogP2.72
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (CID 144519958) is 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is [H]/N=C/c1cnc(Nc2ccn(CC(=O)N(C)C)n2)cc1NCc1ccccc1.
What is the InChIKey of 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is KDDNXZIVUGZUHK-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H23N7O/c1-26(2)20(28)14-27-9-8-18(25-27)24-19-10-17(16(11-21)13-23-19)22-12-15-6-4-3-5-7-15/h3-11,13,21H,12,14H2,1-2H3,(H2,22,23,24,25)/b21-11+.
What are the key properties of 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 377.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(benzylamino)-5-methanimidoyl-2-pyridinyl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 144519958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).