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

C19H24ClN7O3 — CID 19283047

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C19H24ClN7O3/c1-12-4-15(27(29)30)23-25(12)3-2-21-16(28)18-6-13-5-14(7-18)9-19(8-13,10-18)26-11-22-17(20)24-26/h4,11,13-14H,2-3,5-10H2,1H3,(H,21,28)
InChIKeyUIEZMMPNKWPTFX-UHFFFAOYSA-N
MW433.90 g/mol
LogP2.46
Rot. Bonds6

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

3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (PubChem CID 19283047) has the molecular formula C19H24ClN7O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
PubChem CID19283047
Molecular FormulaC19H24ClN7O3
Molecular Weight433.90 g/mol
Exact Mass433.16
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C19H24ClN7O3/c1-12-4-15(27(29)30)23-25(12)3-2-21-16(28)18-6-13-5-14(7-18)9-19(8-13,10-18)26-11-22-17(20)24-26/h4,11,13-14H,2-3,5-10H2,1H3,(H,21,28)
InChIKeyUIEZMMPNKWPTFX-UHFFFAOYSA-N
XLogP2.46
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.46
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-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (CID 19283047) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is UIEZMMPNKWPTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O3/c1-12-4-15(27(29)30)23-25(12)3-2-21-16(28)18-6-13-5-14(7-18)9-19(8-13,10-18)26-11-22-17(20)24-26/h4,11,13-14H,2-3,5-10H2,1H3,(H,21,28).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 2.46, 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-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19283047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).