propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate

C16H22BrN5O3 — CID 19404429

IUPACpropan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)CCn2cc(Br)c(C)n2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C16H22BrN5O3/c1-5-21-9-13(15(20-21)16(24)25-10(2)3)18-14(23)6-7-22-8-12(17)11(4)19-22/h8-10H,5-7H2,1-4H3,(H,18,23)
InChIKeyVWQWWUYQGFAZJN-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.76
Rot. Bonds7

About propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404429) has the molecular formula C16H22BrN5O3 and a molecular weight of 412.29 g/mol. Its IUPAC name is propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404429
Molecular FormulaC16H22BrN5O3
Molecular Weight412.29 g/mol
Exact Mass411.09
IUPAC Namepropan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)CCn2cc(Br)c(C)n2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C16H22BrN5O3/c1-5-21-9-13(15(20-21)16(24)25-10(2)3)18-14(23)6-7-22-8-12(17)11(4)19-22/h8-10H,5-7H2,1-4H3,(H,18,23)
InChIKeyVWQWWUYQGFAZJN-UHFFFAOYSA-N
XLogP2.76
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 4777173
propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
CID 19404584
propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
4-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxamide
CID 19575410
4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398392
3-(4-bromo-3-methylpyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19584398
1-ethyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539887
3-(4-bromo-3-methylpyrazol-1-yl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 19565658
methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19557921
1-ethyl-N-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539981
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate (CID 19404429) is propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)CCn2cc(Br)c(C)n2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is VWQWWUYQGFAZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O3/c1-5-21-9-13(15(20-21)16(24)25-10(2)3)18-14(23)6-7-22-8-12(17)11(4)19-22/h8-10H,5-7H2,1-4H3,(H,18,23).
What are the key properties of propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 412.29 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).