1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide

C7H10N4O3S — CID 23329540

IUPAC1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide
SMILESCSCCn1cc(C(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C7H10N4O3S/c1-15-3-2-10-4-5(6(8)12)7(9-10)11(13)14/h4H,2-3H2,1H3,(H2,8,12)
InChIKeyLHBCBFYYXUTAKR-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.25
Rot. Bonds5

About 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide

1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide (PubChem CID 23329540) has the molecular formula C7H10N4O3S and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide
PubChem CID23329540
Molecular FormulaC7H10N4O3S
Molecular Weight230.25 g/mol
Exact Mass230.05
IUPAC Name1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide
SMILESCSCCn1cc(C(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C7H10N4O3S/c1-15-3-2-10-4-5(6(8)12)7(9-10)11(13)14/h4H,2-3H2,1H3,(H2,8,12)
InChIKeyLHBCBFYYXUTAKR-UHFFFAOYSA-N
XLogP0.25
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.25
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

bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
CID 57294857
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
1-hexan-3-yl-3-nitropyrazole-4-carboxamide
CID 54457438
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
CID 132586331
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
CID 114485142
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide?
The IUPAC name of 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide (CID 23329540) is 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide?
The canonical SMILES for 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide is CSCCn1cc(C(N)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide?
The InChIKey is LHBCBFYYXUTAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3S/c1-15-3-2-10-4-5(6(8)12)7(9-10)11(13)14/h4H,2-3H2,1H3,(H2,8,12).
What are the key properties of 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide?
1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide has a molecular weight of 230.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide is sourced from PubChem (CID 23329540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).