4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

C17H19BrFN3O2 — CID 49393069

IUPAC4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(Cc2cccc(F)c2)CC2CCCO2)c1Br
InChIInChI=1S/C17H19BrFN3O2/c1-11-15(18)16(21-20-11)17(23)22(10-14-6-3-7-24-14)9-12-4-2-5-13(19)8-12/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyYZMGQXYKCTUVGK-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.44
Rot. Bonds5

About 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide (PubChem CID 49393069) has the molecular formula C17H19BrFN3O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
PubChem CID49393069
Molecular FormulaC17H19BrFN3O2
Molecular Weight396.26 g/mol
Exact Mass395.06
IUPAC Name4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(Cc2cccc(F)c2)CC2CCCO2)c1Br
InChIInChI=1S/C17H19BrFN3O2/c1-11-15(18)16(21-20-11)17(23)22(10-14-6-3-7-24-14)9-12-4-2-5-13(19)8-12/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,20,21)
InChIKeyYZMGQXYKCTUVGK-UHFFFAOYSA-N
XLogP3.44
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 94364646
N-[(3-fluorophenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 71935038
2,6-dichloro-5-fluoro-N-[(3-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 99804168
N-[(3-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 49338039
N-[(3-fluorophenyl)methyl]-2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 94348968
N-[(3-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 52528690
N-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,5,6,7-tetrahydroindole-2-carboxamide
CID 49393187
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26343572
2-cyclohexylidene-N-[(3-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97011423
N-[(3-fluorophenyl)methyl]-1,3,6-trimethyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 49337892
N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119759142
(2R)-N-[(3-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,4-dioxane-2-carboxamide
CID 94348949

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide (CID 49393069) is 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N(Cc2cccc(F)c2)CC2CCCO2)c1Br.
What is the InChIKey of 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is YZMGQXYKCTUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O2/c1-11-15(18)16(21-20-11)17(23)22(10-14-6-3-7-24-14)9-12-4-2-5-13(19)8-12/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide?
4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 396.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 49393069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).