N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide

C12H18N6 — CID 143301116

IUPACN,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide
SMILESC/C=C\C(=C/C=C/C)c1cc(/C(=N/N)NN)[nH]n1
InChIInChI=1S/C12H18N6/c1-3-5-7-9(6-4-2)10-8-11(18-17-10)12(15-13)16-14/h3-8H,13-14H2,1-2H3,(H,15,16)(H,17,18)/b5-3+,6-4-,9-7+
InChIKeyKQGWPKPNSFMJOM-ZIPWMNKMSA-N
MW246.32 g/mol
LogP1.03
Rot. Bonds4

About N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide

N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide (PubChem CID 143301116) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide
PubChem CID143301116
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC NameN,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide
SMILESC/C=C\C(=C/C=C/C)c1cc(/C(=N/N)NN)[nH]n1
InChIInChI=1S/C12H18N6/c1-3-5-7-9(6-4-2)10-8-11(18-17-10)12(15-13)16-14/h3-8H,13-14H2,1-2H3,(H,15,16)(H,17,18)/b5-3+,6-4-,9-7+
InChIKeyKQGWPKPNSFMJOM-ZIPWMNKMSA-N
XLogP1.03
TPSA105.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide?
The IUPAC name of N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide (CID 143301116) is N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide?
The canonical SMILES for N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide is C/C=C\C(=C/C=C/C)c1cc(/C(=N/N)NN)[nH]n1.
What is the InChIKey of N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide?
The InChIKey is KQGWPKPNSFMJOM-ZIPWMNKMSA-N. The full InChI is InChI=1S/C12H18N6/c1-3-5-7-9(6-4-2)10-8-11(18-17-10)12(15-13)16-14/h3-8H,13-14H2,1-2H3,(H,15,16)(H,17,18)/b5-3+,6-4-,9-7+.
What are the key properties of N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide?
N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide has a molecular weight of 246.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-1H-pyrazole-5-carboximidamide is sourced from PubChem (CID 143301116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).