3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide

C13H14FN5O3S — CID 171130806

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)NN=Cc2ccc(F)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14FN5O3S/c1-8-13(19(21)22)9(2)18(17-8)6-5-12(20)16-15-7-10-3-4-11(14)23-10/h3-4,7H,5-6H2,1-2H3,(H,16,20)
InChIKeyUPIRAJYMUIBGRC-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.15
Rot. Bonds6

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide (PubChem CID 171130806) has the molecular formula C13H14FN5O3S and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
PubChem CID171130806
Molecular FormulaC13H14FN5O3S
Molecular Weight339.35 g/mol
Exact Mass339.08
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)NN=Cc2ccc(F)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14FN5O3S/c1-8-13(19(21)22)9(2)18(17-8)6-5-12(20)16-15-7-10-3-4-11(14)23-10/h3-4,7H,5-6H2,1-2H3,(H,16,20)
InChIKeyUPIRAJYMUIBGRC-UHFFFAOYSA-N
XLogP2.15
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 124848723
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 943228
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056007
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5423521
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 119055887
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055877
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411187

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide (CID 171130806) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide is Cc1nn(CCC(=O)NN=Cc2ccc(F)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The InChIKey is UPIRAJYMUIBGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O3S/c1-8-13(19(21)22)9(2)18(17-8)6-5-12(20)16-15-7-10-3-4-11(14)23-10/h3-4,7H,5-6H2,1-2H3,(H,16,20).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide has a molecular weight of 339.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 171130806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).