methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate

C11H18N4O3 — CID 107344412

IUPACmethyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCC(=O)NC(C)C)cc1N
InChIInChI=1S/C11H18N4O3/c1-7(2)13-9(16)4-5-15-6-8(12)10(14-15)11(17)18-3/h6-7H,4-5,12H2,1-3H3,(H,13,16)
InChIKeyCRHSNFJKZGSDPQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.17
Rot. Bonds5

About methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate

methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate (PubChem CID 107344412) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate
PubChem CID107344412
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCC(=O)NC(C)C)cc1N
InChIInChI=1S/C11H18N4O3/c1-7(2)13-9(16)4-5-15-6-8(12)10(14-15)11(17)18-3/h6-7H,4-5,12H2,1-3H3,(H,13,16)
InChIKeyCRHSNFJKZGSDPQ-UHFFFAOYSA-N
XLogP0.17
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate (CID 107344412) is methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate is COC(=O)c1nn(CCC(=O)NC(C)C)cc1N.
What is the InChIKey of methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate?
The InChIKey is CRHSNFJKZGSDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)13-9(16)4-5-15-6-8(12)10(14-15)11(17)18-3/h6-7H,4-5,12H2,1-3H3,(H,13,16).
What are the key properties of methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).