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

C14H23N7 — CID 123139855

IUPAC3-imino-3-(4-methylpiperazin-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(C)CC1
InChIInChI=1S/C14H23N7/c1-3-4-11-9-14(19-18-11)17-12(15)10-13(16)21-7-5-20(2)6-8-21/h3-4,9,16H,5-8,10H2,1-2H3,(H3,15,17,18,19)/b4-3+,16-13+
InChIKeyADYPGJWRVZLVIA-KQQNAHMPSA-N
MW289.39 g/mol
LogP1.05
Rot. Bonds4

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

3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123139855) has the molecular formula C14H23N7 and a molecular weight of 289.39 g/mol. Its IUPAC name is 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123139855
Molecular FormulaC14H23N7
Molecular Weight289.39 g/mol
Exact Mass289.20
IUPAC Name3-imino-3-(4-methylpiperazin-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(C)CC1
InChIInChI=1S/C14H23N7/c1-3-4-11-9-14(19-18-11)17-12(15)10-13(16)21-7-5-20(2)6-8-21/h3-4,9,16H,5-8,10H2,1-2H3,(H3,15,17,18,19)/b4-3+,16-13+
InChIKeyADYPGJWRVZLVIA-KQQNAHMPSA-N
XLogP1.05
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 51.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123139855) is 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-imino-3-(4-methylpiperazin-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(C)CC1.
What is the InChIKey of 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is ADYPGJWRVZLVIA-KQQNAHMPSA-N. The full InChI is InChI=1S/C14H23N7/c1-3-4-11-9-14(19-18-11)17-12(15)10-13(16)21-7-5-20(2)6-8-21/h3-4,9,16H,5-8,10H2,1-2H3,(H3,15,17,18,19)/b4-3+,16-13+.
What are the key properties of 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 289.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123139855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).