N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide

C18H15N7O4 — CID 51133897

IUPACN-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide
SMILESO=C(NCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1n[nH]c2ccccc12
InChIInChI=1S/C18H15N7O4/c26-17(14-11-5-1-2-6-12(11)22-23-14)20-9-8-19-16-15(25(28)29)18(27)24-10-4-3-7-13(24)21-16/h1-7,10,19H,8-9H2,(H,20,26)(H,22,23)
InChIKeyPKQIMFHFGHBYGY-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.32
Rot. Bonds6

About N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide

N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide (PubChem CID 51133897) has the molecular formula C18H15N7O4 and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide
PubChem CID51133897
Molecular FormulaC18H15N7O4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC NameN-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide
SMILESO=C(NCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1n[nH]c2ccccc12
InChIInChI=1S/C18H15N7O4/c26-17(14-11-5-1-2-6-12(11)22-23-14)20-9-8-19-16-15(25(28)29)18(27)24-10-4-3-7-13(24)21-16/h1-7,10,19H,8-9H2,(H,20,26)(H,22,23)
InChIKeyPKQIMFHFGHBYGY-UHFFFAOYSA-N
XLogP1.32
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide (CID 51133897) is N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide is O=C(NCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-])c1n[nH]c2ccccc12.
What is the InChIKey of N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide?
The InChIKey is PKQIMFHFGHBYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O4/c26-17(14-11-5-1-2-6-12(11)22-23-14)20-9-8-19-16-15(25(28)29)18(27)24-10-4-3-7-13(24)21-16/h1-7,10,19H,8-9H2,(H,20,26)(H,22,23).
What are the key properties of N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide?
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 51133897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).