4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide

C7H6N4O3 — CID 155251149

IUPAC4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1[nH]ncc1CC#C[N+](=O)[O-]
InChIInChI=1S/C7H6N4O3/c8-7(12)6-5(4-9-10-6)2-1-3-11(13)14/h4H,2H2,(H2,8,12)(H,9,10)
InChIKeyGEGOCSIVFITDKU-UHFFFAOYSA-N
MW194.15 g/mol
LogP-0.71
Rot. Bonds2

About 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide

4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide (PubChem CID 155251149) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide
PubChem CID155251149
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1[nH]ncc1CC#C[N+](=O)[O-]
InChIInChI=1S/C7H6N4O3/c8-7(12)6-5(4-9-10-6)2-1-3-11(13)14/h4H,2H2,(H2,8,12)(H,9,10)
InChIKeyGEGOCSIVFITDKU-UHFFFAOYSA-N
XLogP-0.71
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide (CID 155251149) is 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide is NC(=O)c1[nH]ncc1CC#C[N+](=O)[O-].
What is the InChIKey of 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide?
The InChIKey is GEGOCSIVFITDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c8-7(12)6-5(4-9-10-6)2-1-3-11(13)14/h4H,2H2,(H2,8,12)(H,9,10).
What are the key properties of 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide?
4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide has a molecular weight of 194.15 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitroprop-2-ynyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 155251149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).