N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide

C12H14BrN5O — CID 133452838

IUPACN-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(NCCNC(=O)c2ccn[nH]2)ccc1Br
InChIInChI=1S/C12H14BrN5O/c1-8-9(13)2-3-11(17-8)14-6-7-15-12(19)10-4-5-16-18-10/h2-5H,6-7H2,1H3,(H,14,17)(H,15,19)(H,16,18)
InChIKeyXWOCRNLZUYXPDT-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.72
Rot. Bonds5

About N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide

N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 133452838) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID133452838
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC NameN-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(NCCNC(=O)c2ccn[nH]2)ccc1Br
InChIInChI=1S/C12H14BrN5O/c1-8-9(13)2-3-11(17-8)14-6-7-15-12(19)10-4-5-16-18-10/h2-5H,6-7H2,1H3,(H,14,17)(H,15,19)(H,16,18)
InChIKeyXWOCRNLZUYXPDT-UHFFFAOYSA-N
XLogP1.72
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide (CID 133452838) is N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide is Cc1nc(NCCNC(=O)c2ccn[nH]2)ccc1Br.
What is the InChIKey of N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is XWOCRNLZUYXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-8-9(13)2-3-11(17-8)14-6-7-15-12(19)10-4-5-16-18-10/h2-5H,6-7H2,1H3,(H,14,17)(H,15,19)(H,16,18).
What are the key properties of N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 133452838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).