ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate

C12H20N4O2 — CID 167079299

IUPACethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C(N)=C(\C(C)C)n1nc(C)cc1N
InChIInChI=1S/C12H20N4O2/c1-5-18-12(17)10(14)11(7(2)3)16-9(13)6-8(4)15-16/h6-7H,5,13-14H2,1-4H3/b11-10-
InChIKeyJCRLUBSSNXUWKN-KHPPLWFESA-N
MW252.32 g/mol
LogP1.12
Rot. Bonds4

About ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate

ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate (PubChem CID 167079299) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate
PubChem CID167079299
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nameethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C(N)=C(\C(C)C)n1nc(C)cc1N
InChIInChI=1S/C12H20N4O2/c1-5-18-12(17)10(14)11(7(2)3)16-9(13)6-8(4)15-16/h6-7H,5,13-14H2,1-4H3/b11-10-
InChIKeyJCRLUBSSNXUWKN-KHPPLWFESA-N
XLogP1.12
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 83618012
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CID 18339347
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
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1-(5-amino-3-methylpyrazol-1-yl)-2-methyl-3-(methylamino)propan-1-one
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1-(5-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropan-1-one
CID 110460709
5-amino-3-methylpyrazole-1-carbothioamide
CID 102476487
1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone
CID 110461269
(5-amino-3-methylpyrazol-1-yl)-(4-aminophenyl)methanone
CID 110462579
1-(5-amino-3-methylpyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one
CID 110838306
(5-amino-3-methylpyrazol-1-yl)-(4-methoxyphenyl)methanone
CID 91256750
(5-amino-3-methylpyrazol-1-yl)-(2-aminophenyl)methanone
CID 110465642

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate (CID 167079299) is ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate is CCOC(=O)/C(N)=C(\C(C)C)n1nc(C)cc1N.
What is the InChIKey of ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate?
The InChIKey is JCRLUBSSNXUWKN-KHPPLWFESA-N. The full InChI is InChI=1S/C12H20N4O2/c1-5-18-12(17)10(14)11(7(2)3)16-9(13)6-8(4)15-16/h6-7H,5,13-14H2,1-4H3/b11-10-.
What are the key properties of ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate?
ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate has a molecular weight of 252.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-3-(5-amino-3-methylpyrazol-1-yl)-4-methylpent-2-enoate is sourced from PubChem (CID 167079299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).