3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C16H25N7 — CID 123421363

IUPAC3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CC=C)CC1
InChIInChI=1S/C16H25N7/c1-3-5-13-11-16(21-20-13)19-14(17)12-15(18)23-9-7-22(6-4-2)8-10-23/h3-5,11,18H,2,6-10,12H2,1H3,(H3,17,19,20,21)/b5-3+,18-15+
InChIKeyMNGWYHPMZFCAPK-FVUDDFDHSA-N
MW315.42 g/mol
LogP1.60
Rot. Bonds6

About 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123421363) has the molecular formula C16H25N7 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123421363
Molecular FormulaC16H25N7
Molecular Weight315.42 g/mol
Exact Mass315.22
IUPAC Name3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CC=C)CC1
InChIInChI=1S/C16H25N7/c1-3-5-13-11-16(21-20-13)19-14(17)12-15(18)23-9-7-22(6-4-2)8-10-23/h3-5,11,18H,2,6-10,12H2,1H3,(H3,17,19,20,21)/b5-3+,18-15+
InChIKeyMNGWYHPMZFCAPK-FVUDDFDHSA-N
XLogP1.60
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123421363) is 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CC=C)CC1.
What is the InChIKey of 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is MNGWYHPMZFCAPK-FVUDDFDHSA-N. The full InChI is InChI=1S/C16H25N7/c1-3-5-13-11-16(21-20-13)19-14(17)12-15(18)23-9-7-22(6-4-2)8-10-23/h3-5,11,18H,2,6-10,12H2,1H3,(H3,17,19,20,21)/b5-3+,18-15+.
What are the key properties of 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 315.42 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-(4-prop-2-enylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123421363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).