N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide

C17H21N7O4+2 — CID 4749733

IUPACN-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1[nH]c2ccccc2[n+]1CC[NH+]1CCOCC1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C17H19N7O4/c25-16(15-14(24(26)27)11-18-21-15)20-17-19-12-3-1-2-4-13(12)23(17)6-5-22-7-9-28-10-8-22/h1-4,11H,5-10H2,(H2,18,19,20,21,25)/p+2
InChIKeyUXWJWBKXHCYYEA-UHFFFAOYSA-P
MW387.40 g/mol
LogP-0.75
Rot. Bonds6

About N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 4749733) has the molecular formula C17H21N7O4+2 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID4749733
Molecular FormulaC17H21N7O4+2
Molecular Weight387.40 g/mol
Exact Mass387.16
IUPAC NameN-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1[nH]c2ccccc2[n+]1CC[NH+]1CCOCC1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C17H19N7O4/c25-16(15-14(24(26)27)11-18-21-15)20-17-19-12-3-1-2-4-13(12)23(17)6-5-22-7-9-28-10-8-22/h1-4,11H,5-10H2,(H2,18,19,20,21,25)/p+2
InChIKeyUXWJWBKXHCYYEA-UHFFFAOYSA-P
XLogP-0.75
TPSA134.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 4749733) is N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1[nH]c2ccccc2[n+]1CC[NH+]1CCOCC1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is UXWJWBKXHCYYEA-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H19N7O4/c25-16(15-14(24(26)27)11-18-21-15)20-17-19-12-3-1-2-4-13(12)23(17)6-5-22-7-9-28-10-8-22/h1-4,11H,5-10H2,(H2,18,19,20,21,25)/p+2.
What are the key properties of N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 387.40 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4749733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).