N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C14H20N8O4 — CID 19265752

IUPACN-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C14H20N8O4/c23-13(15-3-1-4-19-6-8-26-9-7-19)12-2-5-20(17-12)11-21-10-16-14(18-21)22(24)25/h2,5,10H,1,3-4,6-9,11H2,(H,15,23)
InChIKeyCBRGMGNUSYKBTK-UHFFFAOYSA-N
MW364.37 g/mol
LogP-0.66
Rot. Bonds8

About N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265752) has the molecular formula C14H20N8O4 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19265752
Molecular FormulaC14H20N8O4
Molecular Weight364.37 g/mol
Exact Mass364.16
IUPAC NameN-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C14H20N8O4/c23-13(15-3-1-4-19-6-8-26-9-7-19)12-2-5-20(17-12)11-21-10-16-14(18-21)22(24)25/h2,5,10H,1,3-4,6-9,11H2,(H,15,23)
InChIKeyCBRGMGNUSYKBTK-UHFFFAOYSA-N
XLogP-0.66
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265752) is N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(NCCCN1CCOCC1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is CBRGMGNUSYKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8O4/c23-13(15-3-1-4-19-6-8-26-9-7-19)12-2-5-20(17-12)11-21-10-16-14(18-21)22(24)25/h2,5,10H,1,3-4,6-9,11H2,(H,15,23).
What are the key properties of N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 364.37 g/mol, XLogP of -0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).