3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide

C24H25BrClFN6O — CID 19339711

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H25BrClFN6O/c1-14-4-20(30-32(14)11-17-2-3-18(27)6-19(17)26)29-21(34)23-7-15-5-16(8-23)10-24(9-15,12-23)33-13-28-22(25)31-33/h2-4,6,13,15-16H,5,7-12H2,1H3,(H,29,30,34)
InChIKeyGQKNMYGWLNGPSJ-UHFFFAOYSA-N
MW547.86 g/mol
LogP5.32
Rot. Bonds5

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 19339711) has the molecular formula C24H25BrClFN6O and a molecular weight of 547.86 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
PubChem CID19339711
Molecular FormulaC24H25BrClFN6O
Molecular Weight547.86 g/mol
Exact Mass546.09
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C24H25BrClFN6O/c1-14-4-20(30-32(14)11-17-2-3-18(27)6-19(17)26)29-21(34)23-7-15-5-16(8-23)10-24(9-15,12-23)33-13-28-22(25)31-33/h2-4,6,13,15-16H,5,7-12H2,1H3,(H,29,30,34)
InChIKeyGQKNMYGWLNGPSJ-UHFFFAOYSA-N
XLogP5.32
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.86
LogP ≤ 55.32
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-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19412649
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19402883
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
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
CID 19345772
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
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-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
CID 19399614
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304

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]-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of 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) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-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]-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide is Cc1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is GQKNMYGWLNGPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClFN6O/c1-14-4-20(30-32(14)11-17-2-3-18(27)6-19(17)26)29-21(34)23-7-15-5-16(8-23)10-24(9-15,12-23)33-13-28-22(25)31-33/h2-4,6,13,15-16H,5,7-12H2,1H3,(H,29,30,34).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 547.86 g/mol, XLogP of 5.32, 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]-5-methylpyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 19339711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).