[5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone

C17H11Cl4N3O2 — CID 18433636

IUPAC[5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
SMILESCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H11Cl4N3O2/c1-26-17-13(15(25)9-4-2-3-5-10(9)19)16(22)24(23-17)14-11(20)6-8(18)7-12(14)21/h2-7H,22H2,1H3
InChIKeyRHVYSKDQWVBGNO-UHFFFAOYSA-N
MW431.11 g/mol
LogP5.31
Rot. Bonds4

About [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone

[5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone (PubChem CID 18433636) has the molecular formula C17H11Cl4N3O2 and a molecular weight of 431.11 g/mol. Its IUPAC name is [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
PubChem CID18433636
Molecular FormulaC17H11Cl4N3O2
Molecular Weight431.11 g/mol
Exact Mass428.96
IUPAC Name[5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
SMILESCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H11Cl4N3O2/c1-26-17-13(15(25)9-4-2-3-5-10(9)19)16(22)24(23-17)14-11(20)6-8(18)7-12(14)21/h2-7H,22H2,1H3
InChIKeyRHVYSKDQWVBGNO-UHFFFAOYSA-N
XLogP5.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.11
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone (CID 18433636) is [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone is COc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
The InChIKey is RHVYSKDQWVBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl4N3O2/c1-26-17-13(15(25)9-4-2-3-5-10(9)19)16(22)24(23-17)14-11(20)6-8(18)7-12(14)21/h2-7H,22H2,1H3.
What are the key properties of [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
[5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone has a molecular weight of 431.11 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 18433636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).