ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate

C19H20BrN5O3 — CID 19533369

IUPACethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)n1cc(Br)c(C)n1
InChIInChI=1S/C19H20BrN5O3/c1-4-28-19(27)15-10-21-25(14-8-6-5-7-9-14)17(15)22-18(26)13(3)24-11-16(20)12(2)23-24/h5-11,13H,4H2,1-3H3,(H,22,26)
InChIKeyQJAJOLJWEJFCBR-UHFFFAOYSA-N
MW446.31 g/mol
LogP3.52
Rot. Bonds6

About ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19533369) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID19533369
Molecular FormulaC19H20BrN5O3
Molecular Weight446.31 g/mol
Exact Mass445.07
IUPAC Nameethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)n1cc(Br)c(C)n1
InChIInChI=1S/C19H20BrN5O3/c1-4-28-19(27)15-10-21-25(14-8-6-5-7-9-14)17(15)22-18(26)13(3)24-11-16(20)12(2)23-24/h5-11,13H,4H2,1-3H3,(H,22,26)
InChIKeyQJAJOLJWEJFCBR-UHFFFAOYSA-N
XLogP3.52
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19533516
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 108761442
ethyl 5-[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19535713
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19559912
ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 122280313
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]carbamate
CID 108746081

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (CID 19533369) is ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)n1cc(Br)c(C)n1.
What is the InChIKey of ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is QJAJOLJWEJFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c1-4-28-19(27)15-10-21-25(14-8-6-5-7-9-14)17(15)22-18(26)13(3)24-11-16(20)12(2)23-24/h5-11,13H,4H2,1-3H3,(H,22,26).
What are the key properties of ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 446.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19533369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).