methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

C19H20BrFN4O2 — CID 164718827

IUPACmethyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
SMILESCCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br
InChIInChI=1S/C19H20BrFN4O2/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4/h6-9H,5,10H2,1-4H3
InChIKeyDRHOGNHFYMLACJ-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (PubChem CID 164718827) has the molecular formula C19H20BrFN4O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
PubChem CID164718827
Molecular FormulaC19H20BrFN4O2
Molecular Weight435.30 g/mol
Exact Mass434.08
IUPAC Namemethyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
SMILESCCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br
InChIInChI=1S/C19H20BrFN4O2/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4/h6-9H,5,10H2,1-4H3
InChIKeyDRHOGNHFYMLACJ-UHFFFAOYSA-N
XLogP3.76
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (CID 164718827) is methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br.
What is the InChIKey of methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
The InChIKey is DRHOGNHFYMLACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O2/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4/h6-9H,5,10H2,1-4H3.
What are the key properties of methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?
methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate has a molecular weight of 435.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 164718827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).