3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide

C23H23BrClFN6O — CID 19412649

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C23H23BrClFN6O/c24-21-27-13-32(30-21)23-7-14-3-15(8-23)6-22(5-14,12-23)20(33)29-18-9-28-31(11-18)10-16-1-2-17(26)4-19(16)25/h1-2,4,9,11,13-15H,3,5-8,10,12H2,(H,29,33)
InChIKeyTUDIXSFQMZAFEQ-UHFFFAOYSA-N
MW533.83 g/mol
LogP5.01
Rot. Bonds5

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide (PubChem CID 19412649) has the molecular formula C23H23BrClFN6O and a molecular weight of 533.83 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
PubChem CID19412649
Molecular FormulaC23H23BrClFN6O
Molecular Weight533.83 g/mol
Exact Mass532.08
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C23H23BrClFN6O/c24-21-27-13-32(30-21)23-7-14-3-15(8-23)6-22(5-14,12-23)20(33)29-18-9-28-31(11-18)10-16-1-2-17(26)4-19(16)25/h1-2,4,9,11,13-15H,3,5-8,10,12H2,(H,29,33)
InChIKeyTUDIXSFQMZAFEQ-UHFFFAOYSA-N
XLogP5.01
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19346308
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 19339711
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19402883
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19392727
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336037
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide (CID 19412649) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
The InChIKey is TUDIXSFQMZAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN6O/c24-21-27-13-32(30-21)23-7-14-3-15(8-23)6-22(5-14,12-23)20(33)29-18-9-28-31(11-18)10-16-1-2-17(26)4-19(16)25/h1-2,4,9,11,13-15H,3,5-8,10,12H2,(H,29,33).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide has a molecular weight of 533.83 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 19412649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).