N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide

C14H16F3N7O4 — CID 4765831

IUPACN'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)NNC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C14H16F3N7O4/c1-9-8-10(14(15,16)17)20-23(9)7-4-13(26)19-18-12(25)3-6-22-5-2-11(21-22)24(27)28/h2,5,8H,3-4,6-7H2,1H3,(H,18,25)(H,19,26)
InChIKeyJOORQUUPLKOQPK-UHFFFAOYSA-N
MW403.32 g/mol
LogP0.94
Rot. Bonds7

About N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide

N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide (PubChem CID 4765831) has the molecular formula C14H16F3N7O4 and a molecular weight of 403.32 g/mol. Its IUPAC name is N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide.

Molecular Properties

Compound NameN'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide
PubChem CID4765831
Molecular FormulaC14H16F3N7O4
Molecular Weight403.32 g/mol
Exact Mass403.12
IUPAC NameN'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)NNC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C14H16F3N7O4/c1-9-8-10(14(15,16)17)20-23(9)7-4-13(26)19-18-12(25)3-6-22-5-2-11(21-22)24(27)28/h2,5,8H,3-4,6-7H2,1H3,(H,18,25)(H,19,26)
InChIKeyJOORQUUPLKOQPK-UHFFFAOYSA-N
XLogP0.94
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 50.94
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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Related Compounds

N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283141
N-(1-methylpyrazol-3-yl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563695
N-(2-hydroxyethyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566161
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283142
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565922
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19563740
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563692
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide?
The IUPAC name of N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide (CID 4765831) is N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide.
What is the SMILES notation for N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide?
The canonical SMILES for N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide is Cc1cc(C(F)(F)F)nn1CCC(=O)NNC(=O)CCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide?
The InChIKey is JOORQUUPLKOQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N7O4/c1-9-8-10(14(15,16)17)20-23(9)7-4-13(26)19-18-12(25)3-6-22-5-2-11(21-22)24(27)28/h2,5,8H,3-4,6-7H2,1H3,(H,18,25)(H,19,26).
What are the key properties of N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide?
N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide has a molecular weight of 403.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide is sourced from PubChem (CID 4765831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).