3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

C12H13BrN4O — CID 114011349

IUPAC3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCc1ccn[nH]1
InChIInChI=1S/C12H13BrN4O/c1-7-10(4-8(13)5-11(7)14)12(18)15-6-9-2-3-16-17-9/h2-5H,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyVVBZVDJBTDEJTO-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.99
Rot. Bonds3

About 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide (PubChem CID 114011349) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
PubChem CID114011349
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCc1ccn[nH]1
InChIInChI=1S/C12H13BrN4O/c1-7-10(4-8(13)5-11(7)14)12(18)15-6-9-2-3-16-17-9/h2-5H,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyVVBZVDJBTDEJTO-UHFFFAOYSA-N
XLogP1.99
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61285252
3-amino-5-bromo-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 107872948
4-methyl-N-(1H-pyrazol-5-ylmethyl)thiophene-3-carboxamide
CID 79777719
2-methyl-N-(1H-pyrazol-5-ylmethyl)furan-3-carboxamide
CID 47285848
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229
3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872185
2,3-dihydroxy-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 114344962
3-amino-4,5-dichloro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61284863
3-amino-5-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylbenzamide
CID 107872496
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 107872526

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide (CID 114011349) is 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide is Cc1c(N)cc(Br)cc1C(=O)NCc1ccn[nH]1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide?
The InChIKey is VVBZVDJBTDEJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-7-10(4-8(13)5-11(7)14)12(18)15-6-9-2-3-16-17-9/h2-5H,6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide?
3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide has a molecular weight of 309.17 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 114011349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).