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

C16H18ClF3N6O3 — CID 4770279

IUPAC3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H18ClF3N6O3/c17-11-9-24(23-15(11)26(28)29)7-4-14(27)21-5-1-6-25-12(10-2-3-10)8-13(22-25)16(18,19)20/h8-10H,1-7H2,(H,21,27)
InChIKeyUKAGBZPBUFMVHL-UHFFFAOYSA-N
MW434.81 g/mol
LogP3.13
Rot. Bonds9

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

3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (PubChem CID 4770279) has the molecular formula C16H18ClF3N6O3 and a molecular weight of 434.81 g/mol. Its IUPAC name is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
PubChem CID4770279
Molecular FormulaC16H18ClF3N6O3
Molecular Weight434.81 g/mol
Exact Mass434.11
IUPAC Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESO=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C16H18ClF3N6O3/c17-11-9-24(23-15(11)26(28)29)7-4-14(27)21-5-1-6-25-12(10-2-3-10)8-13(22-25)16(18,19)20/h8-10H,1-7H2,(H,21,27)
InChIKeyUKAGBZPBUFMVHL-UHFFFAOYSA-N
XLogP3.13
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.13
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 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (CID 4770279) is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.
What is the SMILES notation for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The canonical SMILES for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The InChIKey is UKAGBZPBUFMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O3/c17-11-9-24(23-15(11)26(28)29)7-4-14(27)21-5-1-6-25-12(10-2-3-10)8-13(22-25)16(18,19)20/h8-10H,1-7H2,(H,21,27).
What are the key properties of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide has a molecular weight of 434.81 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is sourced from PubChem (CID 4770279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).