N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide

C16H19F3N6O3 — CID 4769698

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H19F3N6O3/c17-16(18,19)13-10-12(11-2-3-11)24(21-13)7-1-6-20-15(26)5-9-23-8-4-14(22-23)25(27)28/h4,8,10-11H,1-3,5-7,9H2,(H,20,26)
InChIKeyMFBDGXXZJQBCCX-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.48
Rot. Bonds9

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 4769698) has the molecular formula C16H19F3N6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID4769698
Molecular FormulaC16H19F3N6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H19F3N6O3/c17-16(18,19)13-10-12(11-2-3-11)24(21-13)7-1-6-20-15(26)5-9-23-8-4-14(22-23)25(27)28/h4,8,10-11H,1-3,5-7,9H2,(H,20,26)
InChIKeyMFBDGXXZJQBCCX-UHFFFAOYSA-N
XLogP2.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide (CID 4769698) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is MFBDGXXZJQBCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O3/c17-16(18,19)13-10-12(11-2-3-11)24(21-13)7-1-6-20-15(26)5-9-23-8-4-14(22-23)25(27)28/h4,8,10-11H,1-3,5-7,9H2,(H,20,26).
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 400.36 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4769698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).