(4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone

C19H16BrClN2O2 — CID 1002640

IUPAC(4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone
SMILESCc1nn(C(=O)c2ccc(COc3ccccc3Cl)cc2)c(C)c1Br
InChIInChI=1S/C19H16BrClN2O2/c1-12-18(20)13(2)23(22-12)19(24)15-9-7-14(8-10-15)11-25-17-6-4-3-5-16(17)21/h3-10H,11H2,1-2H3
InChIKeyPKGJAENDZWQUHW-UHFFFAOYSA-N
MW419.71 g/mol
LogP5.18
Rot. Bonds4

About (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone

(4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone (PubChem CID 1002640) has the molecular formula C19H16BrClN2O2 and a molecular weight of 419.71 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone
PubChem CID1002640
Molecular FormulaC19H16BrClN2O2
Molecular Weight419.71 g/mol
Exact Mass418.01
IUPAC Name(4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone
SMILESCc1nn(C(=O)c2ccc(COc3ccccc3Cl)cc2)c(C)c1Br
InChIInChI=1S/C19H16BrClN2O2/c1-12-18(20)13(2)23(22-12)19(24)15-9-7-14(8-10-15)11-25-17-6-4-3-5-16(17)21/h3-10H,11H2,1-2H3
InChIKeyPKGJAENDZWQUHW-UHFFFAOYSA-N
XLogP5.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone?
The IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone (CID 1002640) is (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone is Cc1nn(C(=O)c2ccc(COc3ccccc3Cl)cc2)c(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone?
The InChIKey is PKGJAENDZWQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O2/c1-12-18(20)13(2)23(22-12)19(24)15-9-7-14(8-10-15)11-25-17-6-4-3-5-16(17)21/h3-10H,11H2,1-2H3.
What are the key properties of (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone?
(4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone has a molecular weight of 419.71 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylpyrazol-1-yl)-[4-[(2-chlorophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 1002640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).