N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide

C15H17BrFN3O3 — CID 139392370

IUPACN-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide
SMILESCc1cc(NC(=O)c2c(CC(O)CO)cnn2C)c(F)cc1Br
InChIInChI=1S/C15H17BrFN3O3/c1-8-3-13(12(17)5-11(8)16)19-15(23)14-9(4-10(22)7-21)6-18-20(14)2/h3,5-6,10,21-22H,4,7H2,1-2H3,(H,19,23)
InChIKeyCKNHLHMPMKATFH-UHFFFAOYSA-N
MW386.22 g/mol
LogP1.78
Rot. Bonds5

About N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide

N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide (PubChem CID 139392370) has the molecular formula C15H17BrFN3O3 and a molecular weight of 386.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide
PubChem CID139392370
Molecular FormulaC15H17BrFN3O3
Molecular Weight386.22 g/mol
Exact Mass385.04
IUPAC NameN-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide
SMILESCc1cc(NC(=O)c2c(CC(O)CO)cnn2C)c(F)cc1Br
InChIInChI=1S/C15H17BrFN3O3/c1-8-3-13(12(17)5-11(8)16)19-15(23)14-9(4-10(22)7-21)6-18-20(14)2/h3,5-6,10,21-22H,4,7H2,1-2H3,(H,19,23)
InChIKeyCKNHLHMPMKATFH-UHFFFAOYSA-N
XLogP1.78
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide (CID 139392370) is N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide is Cc1cc(NC(=O)c2c(CC(O)CO)cnn2C)c(F)cc1Br.
What is the InChIKey of N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is CKNHLHMPMKATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O3/c1-8-3-13(12(17)5-11(8)16)19-15(23)14-9(4-10(22)7-21)6-18-20(14)2/h3,5-6,10,21-22H,4,7H2,1-2H3,(H,19,23).
What are the key properties of N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide?
N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 386.22 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 139392370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).