[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate

C24H18Cl2N2O2 — CID 22769263

IUPAC[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(Cc2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C24H18Cl2N2O2/c1-16-22(18-5-3-2-4-6-18)23(30-24(29)19-9-13-21(26)14-10-19)28(27-16)15-17-7-11-20(25)12-8-17/h2-14H,15H2,1H3
InChIKeyLODIOFQJRCPOFX-UHFFFAOYSA-N
MW437.33 g/mol
LogP6.43
Rot. Bonds5

About [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate

[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate (PubChem CID 22769263) has the molecular formula C24H18Cl2N2O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate
PubChem CID22769263
Molecular FormulaC24H18Cl2N2O2
Molecular Weight437.33 g/mol
Exact Mass436.07
IUPAC Name[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(Cc2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C24H18Cl2N2O2/c1-16-22(18-5-3-2-4-6-18)23(30-24(29)19-9-13-21(26)14-10-19)28(27-16)15-17-7-11-20(25)12-8-17/h2-14H,15H2,1H3
InChIKeyLODIOFQJRCPOFX-UHFFFAOYSA-N
XLogP6.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate (CID 22769263) is [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate is Cc1nn(Cc2ccc(Cl)cc2)c(OC(=O)c2ccc(Cl)cc2)c1-c1ccccc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate?
The InChIKey is LODIOFQJRCPOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O2/c1-16-22(18-5-3-2-4-6-18)23(30-24(29)19-9-13-21(26)14-10-19)28(27-16)15-17-7-11-20(25)12-8-17/h2-14H,15H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate?
[1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate has a molecular weight of 437.33 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-3-methyl-4-phenylpyrazol-5-yl] 4-chlorobenzoate is sourced from PubChem (CID 22769263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).