2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine

C16H29N5 — CID 75375894

IUPAC2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC(C)C)NCCc1ccn(C(C)C)n1
InChIInChI=1S/C16H29N5/c1-6-9-17-16(19-12-13(2)3)18-10-7-15-8-11-21(20-15)14(4)5/h6,8,11,13-14H,1,7,9-10,12H2,2-5H3,(H2,17,18,19)
InChIKeyLPFXJHHYAJVAJV-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.38
Rot. Bonds8

About 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine

2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 75375894) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID75375894
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC(C)C)NCCc1ccn(C(C)C)n1
InChIInChI=1S/C16H29N5/c1-6-9-17-16(19-12-13(2)3)18-10-7-15-8-11-21(20-15)14(4)5/h6,8,11,13-14H,1,7,9-10,12H2,2-5H3,(H2,17,18,19)
InChIKeyLPFXJHHYAJVAJV-UHFFFAOYSA-N
XLogP2.38
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine (CID 75375894) is 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CC(C)C)NCCc1ccn(C(C)C)n1.
What is the InChIKey of 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is LPFXJHHYAJVAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-6-9-17-16(19-12-13(2)3)18-10-7-15-8-11-21(20-15)14(4)5/h6,8,11,13-14H,1,7,9-10,12H2,2-5H3,(H2,17,18,19).
What are the key properties of 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine?
2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 291.44 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 75375894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).