(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate

C19H19BrN2O3S — CID 2153767

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1
InChIInChI=1S/C19H19BrN2O3S/c1-12-16(26-13-8-6-5-7-9-13)17(22(21-12)19(2,3)4)25-18(23)14-10-11-15(20)24-14/h5-11H,1-4H3
InChIKeyXAFSNMGPXHHNNV-UHFFFAOYSA-N
MW435.34 g/mol
LogP5.67
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate (PubChem CID 2153767) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate
PubChem CID2153767
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1
InChIInChI=1S/C19H19BrN2O3S/c1-12-16(26-13-8-6-5-7-9-13)17(22(21-12)19(2,3)4)25-18(23)14-10-11-15(20)24-14/h5-11H,1-4H3
InChIKeyXAFSNMGPXHHNNV-UHFFFAOYSA-N
XLogP5.67
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate (CID 2153767) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
The InChIKey is XAFSNMGPXHHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-12-16(26-13-8-6-5-7-9-13)17(22(21-12)19(2,3)4)25-18(23)14-10-11-15(20)24-14/h5-11H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate has a molecular weight of 435.34 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2153767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).