methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C19H20BrN5O3 — CID 19341620

IUPACmethyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C19H20BrN5O3/c1-11-16(20)12(2)25(22-11)9-13-5-7-14(8-6-13)18(26)21-15-10-24(3)23-17(15)19(27)28-4/h5-8,10H,9H2,1-4H3,(H,21,26)
InChIKeyCBWKKUQSKVDHGH-UHFFFAOYSA-N
MW446.31 g/mol
LogP3.08
Rot. Bonds5

About methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 19341620) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID19341620
Molecular FormulaC19H20BrN5O3
Molecular Weight446.31 g/mol
Exact Mass445.07
IUPAC Namemethyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C19H20BrN5O3/c1-11-16(20)12(2)25(22-11)9-13-5-7-14(8-6-13)18(26)21-15-10-24(3)23-17(15)19(27)28-4/h5-8,10H,9H2,1-4H3,(H,21,26)
InChIKeyCBWKKUQSKVDHGH-UHFFFAOYSA-N
XLogP3.08
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
CID 19346186
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 35323608
methyl 2-[[4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396346
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 95753534
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670
methyl 4-[(1,3-dimethylpyrazol-4-yl)carbamoyl]benzoate
CID 19346192
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
CID 35529506
4-[(4-ethylbenzoyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410625
methyl 4-[(3-bromopyrazolo[1,5-a]pyridine-6-carbonyl)amino]-1-methylpyrazole-3-carboxylate
CID 166349827
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 19341620) is methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is CBWKKUQSKVDHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c1-11-16(20)12(2)25(22-11)9-13-5-7-14(8-6-13)18(26)21-15-10-24(3)23-17(15)19(27)28-4/h5-8,10H,9H2,1-4H3,(H,21,26).
What are the key properties of methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 446.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 19341620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).