ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate

C12H15N5O2 — CID 10825303

IUPACethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccn[nH]1)c1ccnn1C
InChIInChI=1S/C12H15N5O2/c1-3-19-12(18)9(10-4-7-15-17(10)2)8-13-11-5-6-14-16-11/h4-8H,3H2,1-2H3,(H2,13,14,16)/b9-8+
InChIKeyKKODPSOUJJGACR-CMDGGOBGSA-N
MW261.29 g/mol
LogP1.16
Rot. Bonds5

About ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate

ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate (PubChem CID 10825303) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
PubChem CID10825303
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Nameethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccn[nH]1)c1ccnn1C
InChIInChI=1S/C12H15N5O2/c1-3-19-12(18)9(10-4-7-15-17(10)2)8-13-11-5-6-14-16-11/h4-8H,3H2,1-2H3,(H2,13,14,16)/b9-8+
InChIKeyKKODPSOUJJGACR-CMDGGOBGSA-N
XLogP1.16
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate (CID 10825303) is ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccn[nH]1)c1ccnn1C.
What is the InChIKey of ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The InChIKey is KKODPSOUJJGACR-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-19-12(18)9(10-4-7-15-17(10)2)8-13-11-5-6-14-16-11/h4-8H,3H2,1-2H3,(H2,13,14,16)/b9-8+.
What are the key properties of ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate has a molecular weight of 261.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate is sourced from PubChem (CID 10825303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).