N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide

C17H20ClF3N6O3 — CID 19324195

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H20ClF3N6O3/c1-2-12(26-9-11(8-23-26)27(29)30)16(28)22-6-3-7-25-14(10-4-5-10)13(18)15(24-25)17(19,20)21/h8-10,12H,2-7H2,1H3,(H,22,28)
InChIKeyBMSOHAXJRVXXBH-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.69
Rot. Bonds9

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19324195) has the molecular formula C17H20ClF3N6O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19324195
Molecular FormulaC17H20ClF3N6O3
Molecular Weight448.83 g/mol
Exact Mass448.12
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H20ClF3N6O3/c1-2-12(26-9-11(8-23-26)27(29)30)16(28)22-6-3-7-25-14(10-4-5-10)13(18)15(24-25)17(19,20)21/h8-10,12H,2-7H2,1H3,(H,22,28)
InChIKeyBMSOHAXJRVXXBH-UHFFFAOYSA-N
XLogP3.69
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.69
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-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19324195) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is BMSOHAXJRVXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N6O3/c1-2-12(26-9-11(8-23-26)27(29)30)16(28)22-6-3-7-25-14(10-4-5-10)13(18)15(24-25)17(19,20)21/h8-10,12H,2-7H2,1H3,(H,22,28).
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 448.83 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19324195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).