1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide

C16H13FN4O3S — CID 5304445

IUPAC1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1cc([N+](=O)[O-])nn1Cc1ccccc1F
InChIInChI=1S/C16H13FN4O3S/c17-13-6-2-1-4-11(13)10-20-14(8-15(19-20)21(23)24)16(22)18-9-12-5-3-7-25-12/h1-8H,9-10H2,(H,18,22)
InChIKeyVFXFKJPFSVHKBG-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.97
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide

1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 5304445) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID5304445
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC Name1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1cc([N+](=O)[O-])nn1Cc1ccccc1F
InChIInChI=1S/C16H13FN4O3S/c17-13-6-2-1-4-11(13)10-20-14(8-15(19-20)21(23)24)16(22)18-9-12-5-3-7-25-12/h1-8H,9-10H2,(H,18,22)
InChIKeyVFXFKJPFSVHKBG-UHFFFAOYSA-N
XLogP2.97
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide
CID 5304447
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933
N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 20886591
N,4-bis[(2-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46038882
1-[(2-fluorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111266043
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 22224479
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
1-ethyl-N-[(2-fluorophenyl)methyl]-4-nitropyrazole-5-carboxamide
CID 1224594
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 20886360
4-[(2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46038876
3-fluoro-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 115645421

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide (CID 5304445) is 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is O=C(NCc1cccs1)c1cc([N+](=O)[O-])nn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is VFXFKJPFSVHKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c17-13-6-2-1-4-11(13)10-20-14(8-15(19-20)21(23)24)16(22)18-9-12-5-3-7-25-12/h1-8H,9-10H2,(H,18,22).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide?
1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-nitro-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 5304445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).