N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide

C13H10N4O4 — CID 102821025

IUPACN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cc(C#CCO)ccn1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H10N4O4/c18-7-1-2-9-5-6-14-11(8-9)16-13(19)10-3-4-12(15-10)17(20)21/h3-6,8,15,18H,7H2,(H,14,16,19)
InChIKeyQRQFCBDHJPDTBQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.91
Rot. Bonds3

About N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 102821025) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID102821025
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cc(C#CCO)ccn1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H10N4O4/c18-7-1-2-9-5-6-14-11(8-9)16-13(19)10-3-4-12(15-10)17(20)21/h3-6,8,15,18H,7H2,(H,14,16,19)
InChIKeyQRQFCBDHJPDTBQ-UHFFFAOYSA-N
XLogP0.91
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.91
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 102821067
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 102820836
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide
CID 102821002
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylsulfanylbenzamide
CID 102820800
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 102821026
3-ethyl-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide
CID 102820968
2,6-difluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102820907
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]cyclopropanecarboxamide
CID 102820910
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-methylfuran-2-carboxamide
CID 102820944
N-(5-iodo-2-pyridinyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65098976
5-hydroxy-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]pyridine-3-carboxamide
CID 102820811
2,5-difluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102821008

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 102821025) is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(Nc1cc(C#CCO)ccn1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is QRQFCBDHJPDTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c18-7-1-2-9-5-6-14-11(8-9)16-13(19)10-3-4-12(15-10)17(20)21/h3-6,8,15,18H,7H2,(H,14,16,19).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 286.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 102821025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).