ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate

C13H19N5O2 — CID 107344799

IUPACethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccn(C(C)C)n2)cc1N
InChIInChI=1S/C13H19N5O2/c1-4-20-13(19)12-11(14)8-17(16-12)7-10-5-6-18(15-10)9(2)3/h5-6,8-9H,4,7,14H2,1-3H3
InChIKeyBGSNTJKDNBDFCN-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.47
Rot. Bonds5

About ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate

ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate (PubChem CID 107344799) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
PubChem CID107344799
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Nameethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccn(C(C)C)n2)cc1N
InChIInChI=1S/C13H19N5O2/c1-4-20-13(19)12-11(14)8-17(16-12)7-10-5-6-18(15-10)9(2)3/h5-6,8-9H,4,7,14H2,1-3H3
InChIKeyBGSNTJKDNBDFCN-UHFFFAOYSA-N
XLogP1.47
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate (CID 107344799) is ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccn(C(C)C)n2)cc1N.
What is the InChIKey of ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate?
The InChIKey is BGSNTJKDNBDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-4-20-13(19)12-11(14)8-17(16-12)7-10-5-6-18(15-10)9(2)3/h5-6,8-9H,4,7,14H2,1-3H3.
What are the key properties of ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).