ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate

C19H15BrCl2N4O3 — CID 164570521

IUPACethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C19H15BrCl2N4O3/c1-3-29-19(28)12-8-11(21)7-10(2)16(12)24-18(27)14-9-15(20)25-26(14)17-13(22)5-4-6-23-17/h4-9H,3H2,1-2H3,(H,24,27)
InChIKeyGVKXGCFSCYJRMQ-UHFFFAOYSA-N
MW498.16 g/mol
LogP5.07
Rot. Bonds5

About ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate

ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate (PubChem CID 164570521) has the molecular formula C19H15BrCl2N4O3 and a molecular weight of 498.16 g/mol. Its IUPAC name is ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
PubChem CID164570521
Molecular FormulaC19H15BrCl2N4O3
Molecular Weight498.16 g/mol
Exact Mass495.97
IUPAC Nameethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C19H15BrCl2N4O3/c1-3-29-19(28)12-8-11(21)7-10(2)16(12)24-18(27)14-9-15(20)25-26(14)17-13(22)5-4-6-23-17/h4-9H,3H2,1-2H3,(H,24,27)
InChIKeyGVKXGCFSCYJRMQ-UHFFFAOYSA-N
XLogP5.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.16
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?
The IUPAC name of ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate (CID 164570521) is ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?
The canonical SMILES for ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate is CCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?
The InChIKey is GVKXGCFSCYJRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2N4O3/c1-3-29-19(28)12-8-11(21)7-10(2)16(12)24-18(27)14-9-15(20)25-26(14)17-13(22)5-4-6-23-17/h4-9H,3H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate?
ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate has a molecular weight of 498.16 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate is sourced from PubChem (CID 164570521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).