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

C17H20ClF3N6O3 — CID 19324106

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C)(C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H20ClF3N6O3/c1-16(2,26-9-11(8-23-26)27(29)30)15(28)22-6-3-7-25-13(10-4-5-10)12(18)14(24-25)17(19,20)21/h8-10H,3-7H2,1-2H3,(H,22,28)
InChIKeyLDNLQSXBDJCSSD-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.48
Rot. Bonds8

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19324106) 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-methyl-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID19324106
Molecular FormulaC17H20ClF3N6O3
Molecular Weight448.83 g/mol
Exact Mass448.12
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C)(C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H20ClF3N6O3/c1-16(2,26-9-11(8-23-26)27(29)30)15(28)22-6-3-7-25-13(10-4-5-10)12(18)14(24-25)17(19,20)21/h8-10H,3-7H2,1-2H3,(H,22,28)
InChIKeyLDNLQSXBDJCSSD-UHFFFAOYSA-N
XLogP3.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.48
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-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (CID 19324106) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is CC(C)(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-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is LDNLQSXBDJCSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N6O3/c1-16(2,26-9-11(8-23-26)27(29)30)15(28)22-6-3-7-25-13(10-4-5-10)12(18)14(24-25)17(19,20)21/h8-10H,3-7H2,1-2H3,(H,22,28).
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 448.83 g/mol, XLogP of 3.48, 8 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-methyl-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19324106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).