4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide

C18H16Cl2N4O2 — CID 162677266

IUPAC4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)nc3)cc2)c1Cl
InChIInChI=1S/C18H16Cl2N4O2/c1-11-16(20)17(24(2)23-11)18(25)22-9-12-3-5-13(6-4-12)26-14-7-8-15(19)21-10-14/h3-8,10H,9H2,1-2H3,(H,22,25)
InChIKeySRHWOMYNTQAFNO-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.15
Rot. Bonds5

About 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 162677266) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID162677266
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)nc3)cc2)c1Cl
InChIInChI=1S/C18H16Cl2N4O2/c1-11-16(20)17(24(2)23-11)18(25)22-9-12-3-5-13(6-4-12)26-14-7-8-15(19)21-10-14/h3-8,10H,9H2,1-2H3,(H,22,25)
InChIKeySRHWOMYNTQAFNO-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
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-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide (CID 162677266) is 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)nc3)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is SRHWOMYNTQAFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-11-16(20)17(24(2)23-11)18(25)22-9-12-3-5-13(6-4-12)26-14-7-8-15(19)21-10-14/h3-8,10H,9H2,1-2H3,(H,22,25).
What are the key properties of 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 391.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(6-chloro-3-pyridinyl)oxy]phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 162677266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).