N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide

C14H18IN7O4 — CID 4773765

IUPACN'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide
SMILESCc1nn(CC(C)C(=O)NNC(=O)c2nn(C)cc2I)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18IN7O4/c1-7(5-21-9(3)12(22(25)26)8(2)18-21)13(23)16-17-14(24)11-10(15)6-20(4)19-11/h6-7H,5H2,1-4H3,(H,16,23)(H,17,24)
InChIKeyJDIVRFHLWZWWFH-UHFFFAOYSA-N
MW475.25 g/mol
LogP0.84
Rot. Bonds5

About N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide

N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide (PubChem CID 4773765) has the molecular formula C14H18IN7O4 and a molecular weight of 475.25 g/mol. Its IUPAC name is N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide
PubChem CID4773765
Molecular FormulaC14H18IN7O4
Molecular Weight475.25 g/mol
Exact Mass475.05
IUPAC NameN'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide
SMILESCc1nn(CC(C)C(=O)NNC(=O)c2nn(C)cc2I)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18IN7O4/c1-7(5-21-9(3)12(22(25)26)8(2)18-21)13(23)16-17-14(24)11-10(15)6-20(4)19-11/h6-7H,5H2,1-4H3,(H,16,23)(H,17,24)
InChIKeyJDIVRFHLWZWWFH-UHFFFAOYSA-N
XLogP0.84
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide?
The IUPAC name of N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide (CID 4773765) is N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide is Cc1nn(CC(C)C(=O)NNC(=O)c2nn(C)cc2I)c(C)c1[N+](=O)[O-].
What is the InChIKey of N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide?
The InChIKey is JDIVRFHLWZWWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN7O4/c1-7(5-21-9(3)12(22(25)26)8(2)18-21)13(23)16-17-14(24)11-10(15)6-20(4)19-11/h6-7H,5H2,1-4H3,(H,16,23)(H,17,24).
What are the key properties of N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide?
N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide has a molecular weight of 475.25 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]-4-iodo-1-methylpyrazole-3-carbohydrazide is sourced from PubChem (CID 4773765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).