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

C21H27ClN6O4 — CID 19411007

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
SMILESCOCn1cc(NC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cn1
InChIInChI=1S/C21H27ClN6O4/c1-13-18(22)19(28(30)31)25-27(13)21-6-14-3-15(7-21)5-20(4-14,11-21)8-17(29)24-16-9-23-26(10-16)12-32-2/h9-10,14-15H,3-8,11-12H2,1-2H3,(H,24,29)
InChIKeyVABPXDHOAWHBMW-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.88
Rot. Bonds7

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19411007) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19411007
Molecular FormulaC21H27ClN6O4
Molecular Weight462.94 g/mol
Exact Mass462.18
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
SMILESCOCn1cc(NC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cn1
InChIInChI=1S/C21H27ClN6O4/c1-13-18(22)19(28(30)31)25-27(13)21-6-14-3-15(7-21)5-20(4-14,11-21)8-17(29)24-16-9-23-26(10-16)12-32-2/h9-10,14-15H,3-8,11-12H2,1-2H3,(H,24,29)
InChIKeyVABPXDHOAWHBMW-UHFFFAOYSA-N
XLogP3.88
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.88
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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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19336039
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336477
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19399701
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19329889
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19529510
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284293
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402032
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336037
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19291880
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 19338485
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19296049

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide (CID 19411007) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide is COCn1cc(NC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cn1.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is VABPXDHOAWHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O4/c1-13-18(22)19(28(30)31)25-27(13)21-6-14-3-15(7-21)5-20(4-14,11-21)8-17(29)24-16-9-23-26(10-16)12-32-2/h9-10,14-15H,3-8,11-12H2,1-2H3,(H,24,29).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 462.94 g/mol, XLogP of 3.88, 7 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-(methoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19411007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).