[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone

C16H13BrClN5O — CID 135134784

IUPAC[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESCc1[nH]nc(Nc2cc(Br)ncc2C(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C16H13BrClN5O/c1-8-14(19)16(23-22-8)21-12-6-13(17)20-7-10(12)15(24)9-4-2-3-5-11(9)18/h2-7H,19H2,1H3,(H2,20,21,22,23)
InChIKeyXJFHLFTVQYUSBQ-UHFFFAOYSA-N
MW406.67 g/mol
LogP4.09
Rot. Bonds4

About [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone

[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 135134784) has the molecular formula C16H13BrClN5O and a molecular weight of 406.67 g/mol. Its IUPAC name is [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone
PubChem CID135134784
Molecular FormulaC16H13BrClN5O
Molecular Weight406.67 g/mol
Exact Mass405.00
IUPAC Name[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESCc1[nH]nc(Nc2cc(Br)ncc2C(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C16H13BrClN5O/c1-8-14(19)16(23-22-8)21-12-6-13(17)20-7-10(12)15(24)9-4-2-3-5-11(9)18/h2-7H,19H2,1H3,(H2,20,21,22,23)
InChIKeyXJFHLFTVQYUSBQ-UHFFFAOYSA-N
XLogP4.09
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone (CID 135134784) is [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone is Cc1[nH]nc(Nc2cc(Br)ncc2C(=O)c2ccccc2Cl)c1N.
What is the InChIKey of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is XJFHLFTVQYUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN5O/c1-8-14(19)16(23-22-8)21-12-6-13(17)20-7-10(12)15(24)9-4-2-3-5-11(9)18/h2-7H,19H2,1H3,(H2,20,21,22,23).
What are the key properties of [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone?
[4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 406.67 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-methyl-1H-pyrazol-3-yl)amino]-6-bromo-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 135134784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).