(E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide

C12H17N5 — CID 156730122

IUPAC(E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide
SMILESC=N/C(C)=C(C(\N)=N\C)/C(=C\C)c1ccn[nH]1
InChIInChI=1S/C12H17N5/c1-5-9(10-6-7-16-17-10)11(8(2)14-3)12(13)15-4/h5-7H,3H2,1-2,4H3,(H2,13,15)(H,16,17)/b9-5-,11-8-
InChIKeyRWDHIWPNPGAXHF-DQIWSBTHSA-N
MW231.30 g/mol
LogP1.77
Rot. Bonds4

About (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide

(E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide (PubChem CID 156730122) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide.

Molecular Properties

Compound Name(E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide
PubChem CID156730122
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name(E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide
SMILESC=N/C(C)=C(C(\N)=N\C)/C(=C\C)c1ccn[nH]1
InChIInChI=1S/C12H17N5/c1-5-9(10-6-7-16-17-10)11(8(2)14-3)12(13)15-4/h5-7H,3H2,1-2,4H3,(H2,13,15)(H,16,17)/b9-5-,11-8-
InChIKeyRWDHIWPNPGAXHF-DQIWSBTHSA-N
XLogP1.77
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide?
The IUPAC name of (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide (CID 156730122) is (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide.
What is the SMILES notation for (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide?
The canonical SMILES for (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide is C=N/C(C)=C(C(\N)=N\C)/C(=C\C)c1ccn[nH]1.
What is the InChIKey of (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide?
The InChIKey is RWDHIWPNPGAXHF-DQIWSBTHSA-N. The full InChI is InChI=1S/C12H17N5/c1-5-9(10-6-7-16-17-10)11(8(2)14-3)12(13)15-4/h5-7H,3H2,1-2,4H3,(H2,13,15)(H,16,17)/b9-5-,11-8-.
What are the key properties of (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide?
(E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide has a molecular weight of 231.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-N'-methyl-2-[1-(methylideneamino)ethylidene]-3-(1H-pyrazol-5-yl)pent-3-enimidamide is sourced from PubChem (CID 156730122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).