1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide

C12H13N5O2S — CID 63753138

IUPAC1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N5O2S/c1-7-10(11(13)14)12(16(2)15-7)20-9-5-3-8(4-6-9)17(18)19/h3-6H,1-2H3,(H3,13,14)
InChIKeyUXAQDMWODVBSBH-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.07
Rot. Bonds4

About 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide

1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide (PubChem CID 63753138) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
PubChem CID63753138
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N5O2S/c1-7-10(11(13)14)12(16(2)15-7)20-9-5-3-8(4-6-9)17(18)19/h3-6H,1-2H3,(H3,13,14)
InChIKeyUXAQDMWODVBSBH-UHFFFAOYSA-N
XLogP2.07
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 63752459
1,3-dimethyl-5-naphthalen-2-ylsulfanylpyrazole-4-carboximidamide
CID 63752643
N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine
CID 63809238
5-(2-fluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 55243296
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carboximidamide
CID 107750169
5-cyclopentylsulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 63750570
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752579
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
3,5-dimethyl-4-[(4-nitrophenyl)methyl]pyrazole-1-carboximidamide
CID 19382696
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide?
The IUPAC name of 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide (CID 63753138) is 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide.
What is the SMILES notation for 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide?
The canonical SMILES for 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide?
The InChIKey is UXAQDMWODVBSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-10(11(13)14)12(16(2)15-7)20-9-5-3-8(4-6-9)17(18)19/h3-6H,1-2H3,(H3,13,14).
What are the key properties of 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide?
1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide has a molecular weight of 291.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide is sourced from PubChem (CID 63753138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).