methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate

C13H16BrN5O3 — CID 95748152

IUPACmethyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)CCn1cc(Br)cn1
InChIInChI=1S/C13H16BrN5O3/c1-8-11(12(13(21)22-3)17-18(8)2)16-10(20)4-5-19-7-9(14)6-15-19/h6-7H,4-5H2,1-3H3,(H,16,20)
InChIKeyPBQVOOWAWSSOSR-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate

methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 95748152) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID95748152
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Namemethyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)CCn1cc(Br)cn1
InChIInChI=1S/C13H16BrN5O3/c1-8-11(12(13(21)22-3)17-18(8)2)16-10(20)4-5-19-7-9(14)6-15-19/h6-7H,4-5H2,1-3H3,(H,16,20)
InChIKeyPBQVOOWAWSSOSR-UHFFFAOYSA-N
XLogP1.50
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1,5-dimethyl-4-(propanoylamino)pyrazole-3-carboxylate
CID 95748425
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446
methyl 1,5-dimethyl-4-[3-(5-methylindazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 95748276
methyl 4-(3-cyclohexylpropanoylamino)-1,5-dimethylpyrazole-3-carboxylate
CID 95748419
3-(4-bromopyrazol-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]propanamide
CID 19561684
3-(4-bromopyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 35322095
3-(4-bromopyrazol-1-yl)-N-(4-methyl-2-pyridinyl)propanamide
CID 1231856
3-(4-bromopyrazol-1-yl)-N-[4-(diethylamino)phenyl]propanamide
CID 19561643
3-(4-bromopyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19561636
methyl 1,5-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748149
methyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748126
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
CID 19394618

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate (CID 95748152) is methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1NC(=O)CCn1cc(Br)cn1.
What is the InChIKey of methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is PBQVOOWAWSSOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-8-11(12(13(21)22-3)17-18(8)2)16-10(20)4-5-19-7-9(14)6-15-19/h6-7H,4-5H2,1-3H3,(H,16,20).
What are the key properties of methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 370.21 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 95748152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).