3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide

C20H26ClN7O3 — CID 19281946

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESCc1nn(CCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H26ClN7O3/c1-12-16(28(30)31)13(2)26(24-12)4-3-22-17(29)19-6-14-5-15(7-19)9-20(8-14,10-19)27-11-23-18(21)25-27/h11,14-15H,3-10H2,1-2H3,(H,22,29)
InChIKeyMAXDKZHGJQQIJQ-UHFFFAOYSA-N
MW447.93 g/mol
LogP2.76
Rot. Bonds6

About 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide

3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (PubChem CID 19281946) has the molecular formula C20H26ClN7O3 and a molecular weight of 447.93 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
PubChem CID19281946
Molecular FormulaC20H26ClN7O3
Molecular Weight447.93 g/mol
Exact Mass447.18
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESCc1nn(CCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H26ClN7O3/c1-12-16(28(30)31)13(2)26(24-12)4-3-22-17(29)19-6-14-5-15(7-19)9-20(8-14,10-19)27-11-23-18(21)25-27/h11,14-15H,3-10H2,1-2H3,(H,22,29)
InChIKeyMAXDKZHGJQQIJQ-UHFFFAOYSA-N
XLogP2.76
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 52.76
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 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (CID 19281946) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is Cc1nn(CCNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is MAXDKZHGJQQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O3/c1-12-16(28(30)31)13(2)26(24-12)4-3-22-17(29)19-6-14-5-15(7-19)9-20(8-14,10-19)27-11-23-18(21)25-27/h11,14-15H,3-10H2,1-2H3,(H,22,29).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).