2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide

C22H26ClF3N6O4 — CID 19340775

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(COCC(F)(F)F)c4)(C3)C1)C2
InChIInChI=1S/C22H26ClF3N6O4/c1-13-18(23)19(32(34)35)29-31(13)21-5-14-2-15(6-21)4-20(3-14,10-21)7-17(33)28-16-8-27-30(9-16)12-36-11-22(24,25)26/h8-9,14-15H,2-7,10-12H2,1H3,(H,28,33)
InChIKeyXNPOQVWSTSJRLD-UHFFFAOYSA-N
MW530.94 g/mol
LogP4.81
Rot. Bonds8

About 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19340775) has the molecular formula C22H26ClF3N6O4 and a molecular weight of 530.94 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19340775
Molecular FormulaC22H26ClF3N6O4
Molecular Weight530.94 g/mol
Exact Mass530.17
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(COCC(F)(F)F)c4)(C3)C1)C2
InChIInChI=1S/C22H26ClF3N6O4/c1-13-18(23)19(32(34)35)29-31(13)21-5-14-2-15(6-21)4-20(3-14,10-21)7-17(33)28-16-8-27-30(9-16)12-36-11-22(24,25)26/h8-9,14-15H,2-7,10-12H2,1H3,(H,28,33)
InChIKeyXNPOQVWSTSJRLD-UHFFFAOYSA-N
XLogP4.81
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide (CID 19340775) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4cnn(COCC(F)(F)F)c4)(C3)C1)C2.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is XNPOQVWSTSJRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N6O4/c1-13-18(23)19(32(34)35)29-31(13)21-5-14-2-15(6-21)4-20(3-14,10-21)7-17(33)28-16-8-27-30(9-16)12-36-11-22(24,25)26/h8-9,14-15H,2-7,10-12H2,1H3,(H,28,33).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 530.94 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19340775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).