5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide

C9H8BrN5O3S — CID 63582401

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)s1
InChIInChI=1S/C9H8BrN5O3S/c10-6-4-14(13-8(6)15(17)18)3-5-1-2-7(19-5)9(16)12-11/h1-2,4H,3,11H2,(H,12,16)
InChIKeyMRZSTVIXHCYMJB-UHFFFAOYSA-N
MW346.17 g/mol
LogP1.27
Rot. Bonds4

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide (PubChem CID 63582401) has the molecular formula C9H8BrN5O3S and a molecular weight of 346.17 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide
PubChem CID63582401
Molecular FormulaC9H8BrN5O3S
Molecular Weight346.17 g/mol
Exact Mass344.95
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)s1
InChIInChI=1S/C9H8BrN5O3S/c10-6-4-14(13-8(6)15(17)18)3-5-1-2-7(19-5)9(16)12-11/h1-2,4H,3,11H2,(H,12,16)
InChIKeyMRZSTVIXHCYMJB-UHFFFAOYSA-N
XLogP1.27
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
CID 47300989
4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
CID 61059275
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62470161
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19465140
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide
CID 1017788
methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
CID 79231309

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide (CID 63582401) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide is NNC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)s1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide?
The InChIKey is MRZSTVIXHCYMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O3S/c10-6-4-14(13-8(6)15(17)18)3-5-1-2-7(19-5)9(16)12-11/h1-2,4H,3,11H2,(H,12,16).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide has a molecular weight of 346.17 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 63582401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).