4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide

C12H14ClN7O4 — CID 1000305

IUPAC4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide
SMILESCCn1cc(Cl)c(C(=O)NNC(=O)CCn2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C12H14ClN7O4/c1-2-18-7-8(13)11(17-18)12(22)15-14-10(21)4-6-19-5-3-9(16-19)20(23)24/h3,5,7H,2,4,6H2,1H3,(H,14,21)(H,15,22)
InChIKeyVUXSAZGCOLECBR-UHFFFAOYSA-N
MW355.74 g/mol
LogP0.51
Rot. Bonds6

About 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide

4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide (PubChem CID 1000305) has the molecular formula C12H14ClN7O4 and a molecular weight of 355.74 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide
PubChem CID1000305
Molecular FormulaC12H14ClN7O4
Molecular Weight355.74 g/mol
Exact Mass355.08
IUPAC Name4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide
SMILESCCn1cc(Cl)c(C(=O)NNC(=O)CCn2ccc([N+](=O)[O-])n2)n1
InChIInChI=1S/C12H14ClN7O4/c1-2-18-7-8(13)11(17-18)12(22)15-14-10(21)4-6-19-5-3-9(16-19)20(23)24/h3,5,7H,2,4,6H2,1H3,(H,14,21)(H,15,22)
InChIKeyVUXSAZGCOLECBR-UHFFFAOYSA-N
XLogP0.51
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide?
The IUPAC name of 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide (CID 1000305) is 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide.
What is the SMILES notation for 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide?
The canonical SMILES for 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide is CCn1cc(Cl)c(C(=O)NNC(=O)CCn2ccc([N+](=O)[O-])n2)n1.
What is the InChIKey of 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide?
The InChIKey is VUXSAZGCOLECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN7O4/c1-2-18-7-8(13)11(17-18)12(22)15-14-10(21)4-6-19-5-3-9(16-19)20(23)24/h3,5,7H,2,4,6H2,1H3,(H,14,21)(H,15,22).
What are the key properties of 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide?
4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide has a molecular weight of 355.74 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N'-[3-(3-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide is sourced from PubChem (CID 1000305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).