ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate

C18H15BrN6O3 — CID 6618997

IUPACethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1
InChIInChI=1S/C18H15BrN6O3/c1-3-28-18(27)16-14(22-17(26)15-12(19)10-21-24(15)2)13(9-20)23-25(16)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3,(H,22,26)
InChIKeyXVMTVPXUOGVCOE-UHFFFAOYSA-N
MW443.26 g/mol
LogP2.67
Rot. Bonds5

About ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate

ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate (PubChem CID 6618997) has the molecular formula C18H15BrN6O3 and a molecular weight of 443.26 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate
PubChem CID6618997
Molecular FormulaC18H15BrN6O3
Molecular Weight443.26 g/mol
Exact Mass442.04
IUPAC Nameethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1
InChIInChI=1S/C18H15BrN6O3/c1-3-28-18(27)16-14(22-17(26)15-12(19)10-21-24(15)2)13(9-20)23-25(16)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3,(H,22,26)
InChIKeyXVMTVPXUOGVCOE-UHFFFAOYSA-N
XLogP2.67
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate (CID 6618997) is ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate is CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1.
What is the InChIKey of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate?
The InChIKey is XVMTVPXUOGVCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O3/c1-3-28-18(27)16-14(22-17(26)15-12(19)10-21-24(15)2)13(9-20)23-25(16)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate?
ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate has a molecular weight of 443.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-3-cyano-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 6618997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).