N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide

C13H13BrN4O2 — CID 104852202

IUPACN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2cnn(CC(N)=O)c2)c1
InChIInChI=1S/C13H13BrN4O2/c1-8-2-9(4-10(14)3-8)13(20)17-11-5-16-18(6-11)7-12(15)19/h2-6H,7H2,1H3,(H2,15,19)(H,17,20)
InChIKeyITXYEEMJPFUKHP-UHFFFAOYSA-N
MW337.18 g/mol
LogP1.69
Rot. Bonds4

About N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide (PubChem CID 104852202) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide
PubChem CID104852202
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2cnn(CC(N)=O)c2)c1
InChIInChI=1S/C13H13BrN4O2/c1-8-2-9(4-10(14)3-8)13(20)17-11-5-16-18(6-11)7-12(15)19/h2-6H,7H2,1H3,(H2,15,19)(H,17,20)
InChIKeyITXYEEMJPFUKHP-UHFFFAOYSA-N
XLogP1.69
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 103908065
4-amino-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]benzamide
CID 43705831
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-4-bromo-2-hydroxybenzamide
CID 47466044
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-chloropyridine-4-carboxamide
CID 47287788
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-bromopropanamide
CID 107903728
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 47287779
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-methylthiophene-2-carboxamide
CID 47057481
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(3-bromophenyl)-2-methylpyridine-3-carboxamide
CID 55726267
2-[4-(butylamino)pyrazol-1-yl]acetamide
CID 43695314
2-[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 138002030
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,5-dichlorothiophene-3-carboxamide
CID 146122700
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide (CID 104852202) is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2cnn(CC(N)=O)c2)c1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide?
The InChIKey is ITXYEEMJPFUKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-2-9(4-10(14)3-8)13(20)17-11-5-16-18(6-11)7-12(15)19/h2-6H,7H2,1H3,(H2,15,19)(H,17,20).
What are the key properties of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide?
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide has a molecular weight of 337.18 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-bromo-5-methylbenzamide is sourced from PubChem (CID 104852202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).