2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine

C15H23N7 — CID 130204072

IUPAC2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine
SMILESCC/C=C(C#N)\C(N)=C(\C)[C@@H](C)/N=C(\N)Nc1ccnn1C
InChIInChI=1S/C15H23N7/c1-5-6-12(9-16)14(17)10(2)11(3)20-15(18)21-13-7-8-19-22(13)4/h6-8,11H,5,17H2,1-4H3,(H3,18,20,21)/b12-6-,14-10+/t11-/m1/s1
InChIKeyRSVUGSVBKSMCFE-GPYPUFHESA-N
MW301.40 g/mol
LogP1.63
Rot. Bonds5

About 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine

2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine (PubChem CID 130204072) has the molecular formula C15H23N7 and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine.

Molecular Properties

Compound Name2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine
PubChem CID130204072
Molecular FormulaC15H23N7
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC Name2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine
SMILESCC/C=C(C#N)\C(N)=C(\C)[C@@H](C)/N=C(\N)Nc1ccnn1C
InChIInChI=1S/C15H23N7/c1-5-6-12(9-16)14(17)10(2)11(3)20-15(18)21-13-7-8-19-22(13)4/h6-8,11H,5,17H2,1-4H3,(H3,18,20,21)/b12-6-,14-10+/t11-/m1/s1
InChIKeyRSVUGSVBKSMCFE-GPYPUFHESA-N
XLogP1.63
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine?
The IUPAC name of 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine (CID 130204072) is 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine.
What is the SMILES notation for 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine?
The canonical SMILES for 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine is CC/C=C(C#N)\C(N)=C(\C)[C@@H](C)/N=C(\N)Nc1ccnn1C.
What is the InChIKey of 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine?
The InChIKey is RSVUGSVBKSMCFE-GPYPUFHESA-N. The full InChI is InChI=1S/C15H23N7/c1-5-6-12(9-16)14(17)10(2)11(3)20-15(18)21-13-7-8-19-22(13)4/h6-8,11H,5,17H2,1-4H3,(H3,18,20,21)/b12-6-,14-10+/t11-/m1/s1.
What are the key properties of 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine?
2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine has a molecular weight of 301.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine is sourced from PubChem (CID 130204072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).