N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide

C14H16BrN3O3 — CID 139392167

IUPACN-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1c(C(O)CO)cnn1C
InChIInChI=1S/C14H16BrN3O3/c1-8-5-9(15)3-4-11(8)17-14(21)13-10(12(20)7-19)6-16-18(13)2/h3-6,12,19-20H,7H2,1-2H3,(H,17,21)
InChIKeyQCMCXASVFZQAJC-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.77
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide

N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 139392167) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide
PubChem CID139392167
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1c(C(O)CO)cnn1C
InChIInChI=1S/C14H16BrN3O3/c1-8-5-9(15)3-4-11(8)17-14(21)13-10(12(20)7-19)6-16-18(13)2/h3-6,12,19-20H,7H2,1-2H3,(H,17,21)
InChIKeyQCMCXASVFZQAJC-UHFFFAOYSA-N
XLogP1.77
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate
CID 139392213
N-(4-bromo-2-methylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121522
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038
N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide
CID 139408354
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
N-(4-bromo-2-fluoro-5-methylphenyl)-4-(2,3-dihydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 139392370
N-(4-bromo-2-methylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 17489482
N-(4-bromo-2-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008385
N-(4-bromo-2-methylphenyl)-4-chloro-1-propylpyrrole-2-carboxamide
CID 43639788
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide (CID 139392167) is N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide is Cc1cc(Br)ccc1NC(=O)c1c(C(O)CO)cnn1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is QCMCXASVFZQAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-8-5-9(15)3-4-11(8)17-14(21)13-10(12(20)7-19)6-16-18(13)2/h3-6,12,19-20H,7H2,1-2H3,(H,17,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide?
N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 354.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 139392167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).