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

C14H14ClF3N6O3 — CID 4768712

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14ClF3N6O3/c15-11-12(8-1-2-8)23(21-13(11)14(16,17)18)7-10(25)19-3-4-22-6-9(5-20-22)24(26)27/h5-6,8H,1-4,7H2,(H,19,25)
InChIKeyBKTLQTCRNLMRIJ-UHFFFAOYSA-N
MW406.75 g/mol
LogP2.35
Rot. Bonds7

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

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 4768712) has the molecular formula C14H14ClF3N6O3 and a molecular weight of 406.75 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID4768712
Molecular FormulaC14H14ClF3N6O3
Molecular Weight406.75 g/mol
Exact Mass406.08
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14ClF3N6O3/c15-11-12(8-1-2-8)23(21-13(11)14(16,17)18)7-10(25)19-3-4-22-6-9(5-20-22)24(26)27/h5-6,8H,1-4,7H2,(H,19,25)
InChIKeyBKTLQTCRNLMRIJ-UHFFFAOYSA-N
XLogP2.35
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide (CID 4768712) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is BKTLQTCRNLMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N6O3/c15-11-12(8-1-2-8)23(21-13(11)14(16,17)18)7-10(25)19-3-4-22-6-9(5-20-22)24(26)27/h5-6,8H,1-4,7H2,(H,19,25).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 406.75 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 4768712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).