N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide

C16H12BrClN4O — CID 32696325

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Br)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C16H12BrClN4O/c17-13-3-1-11(2-4-13)10-22-15(6-8-20-22)21-16(23)12-5-7-19-14(18)9-12/h1-9H,10H2,(H,21,23)
InChIKeyXPGIEZMJEWFSSL-UHFFFAOYSA-N
MW391.66 g/mol
LogP3.99
Rot. Bonds4

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide (PubChem CID 32696325) has the molecular formula C16H12BrClN4O and a molecular weight of 391.66 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide
PubChem CID32696325
Molecular FormulaC16H12BrClN4O
Molecular Weight391.66 g/mol
Exact Mass389.99
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Br)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C16H12BrClN4O/c17-13-3-1-11(2-4-13)10-22-15(6-8-20-22)21-16(23)12-5-7-19-14(18)9-12/h1-9H,10H2,(H,21,23)
InChIKeyXPGIEZMJEWFSSL-UHFFFAOYSA-N
XLogP3.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide (CID 32696325) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide is O=C(Nc1ccnn1Cc1ccc(Br)cc1)c1ccnc(Cl)c1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide?
The InChIKey is XPGIEZMJEWFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O/c17-13-3-1-11(2-4-13)10-22-15(6-8-20-22)21-16(23)12-5-7-19-14(18)9-12/h1-9H,10H2,(H,21,23).
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide has a molecular weight of 391.66 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 32696325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).