3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

C12H20N6 — CID 123660200

IUPAC3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILESC/C=C/c1cc(/N=C(\N)C/C(N)=N/C(C)C)n[nH]1
InChIInChI=1S/C12H20N6/c1-4-5-9-6-12(18-17-9)16-11(14)7-10(13)15-8(2)3/h4-6,8H,7H2,1-3H3,(H2,13,15)(H3,14,16,17,18)/b5-4+
InChIKeyBNKSMYPDRBCGDS-SNAWJCMRSA-N
MW248.33 g/mol
LogP1.59
Rot. Bonds5

About 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (PubChem CID 123660200) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.

Molecular Properties

Compound Name3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
PubChem CID123660200
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILESC/C=C/c1cc(/N=C(\N)C/C(N)=N/C(C)C)n[nH]1
InChIInChI=1S/C12H20N6/c1-4-5-9-6-12(18-17-9)16-11(14)7-10(13)15-8(2)3/h4-6,8H,7H2,1-3H3,(H2,13,15)(H3,14,16,17,18)/b5-4+
InChIKeyBNKSMYPDRBCGDS-SNAWJCMRSA-N
XLogP1.59
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The IUPAC name of 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (CID 123660200) is 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.
What is the SMILES notation for 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The canonical SMILES for 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is C/C=C/c1cc(/N=C(\N)C/C(N)=N/C(C)C)n[nH]1.
What is the InChIKey of 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The InChIKey is BNKSMYPDRBCGDS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20N6/c1-4-5-9-6-12(18-17-9)16-11(14)7-10(13)15-8(2)3/h4-6,8H,7H2,1-3H3,(H2,13,15)(H3,14,16,17,18)/b5-4+.
What are the key properties of 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide has a molecular weight of 248.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-propan-2-yl-1-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is sourced from PubChem (CID 123660200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).