N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C17H21F3N6O3 — CID 4867038

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H21F3N6O3/c1-11-14(26(28)29)10-22-24(11)8-5-16(27)21-6-2-7-25-13(12-3-4-12)9-15(23-25)17(18,19)20/h9-10,12H,2-8H2,1H3,(H,21,27)
InChIKeyBHBGRVPPGPHFOO-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.79
Rot. Bonds9

About N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 4867038) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID4867038
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C17H21F3N6O3/c1-11-14(26(28)29)10-22-24(11)8-5-16(27)21-6-2-7-25-13(12-3-4-12)9-15(23-25)17(18,19)20/h9-10,12H,2-8H2,1H3,(H,21,27)
InChIKeyBHBGRVPPGPHFOO-UHFFFAOYSA-N
XLogP2.79
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.79
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-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 4867038) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1c([N+](=O)[O-])cnn1CCC(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is BHBGRVPPGPHFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-11-14(26(28)29)10-22-24(11)8-5-16(27)21-6-2-7-25-13(12-3-4-12)9-15(23-25)17(18,19)20/h9-10,12H,2-8H2,1H3,(H,21,27).
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 414.39 g/mol, XLogP of 2.79, 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-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4867038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).