N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide

C19H20BrFN6O2 — CID 166391456

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESO=C(Cc1nc(C2CCOCC2)n[nH]1)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C19H20BrFN6O2/c20-14-11-27(10-13-3-1-2-4-15(13)21)26-19(14)23-17(28)9-16-22-18(25-24-16)12-5-7-29-8-6-12/h1-4,11-12H,5-10H2,(H,22,24,25)(H,23,26,28)
InChIKeyDATVUTYDKATZPF-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.03
Rot. Bonds6

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 166391456) has the molecular formula C19H20BrFN6O2 and a molecular weight of 463.31 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID166391456
Molecular FormulaC19H20BrFN6O2
Molecular Weight463.31 g/mol
Exact Mass462.08
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESO=C(Cc1nc(C2CCOCC2)n[nH]1)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C19H20BrFN6O2/c20-14-11-27(10-13-3-1-2-4-15(13)21)26-19(14)23-17(28)9-16-22-18(25-24-16)12-5-7-29-8-6-12/h1-4,11-12H,5-10H2,(H,22,24,25)(H,23,26,28)
InChIKeyDATVUTYDKATZPF-UHFFFAOYSA-N
XLogP3.03
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492219
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-bromo-4-pyridinyl)propanamide
CID 166391477
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 166391459
1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470688
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19287674
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide (CID 166391456) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide is O=C(Cc1nc(C2CCOCC2)n[nH]1)Nc1nn(Cc2ccccc2F)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is DATVUTYDKATZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN6O2/c20-14-11-27(10-13-3-1-2-4-15(13)21)26-19(14)23-17(28)9-16-22-18(25-24-16)12-5-7-29-8-6-12/h1-4,11-12H,5-10H2,(H,22,24,25)(H,23,26,28).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 463.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 166391456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).