N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide

C15H23N5 — CID 137209327

IUPACN-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide
SMILESCCC[C@H](C)n1cc(C/N=C/N=C2\NC=C[C@@H]2C)cn1
InChIInChI=1S/C15H23N5/c1-4-5-13(3)20-10-14(9-19-20)8-16-11-18-15-12(2)6-7-17-15/h6-7,9-13H,4-5,8H2,1-3H3,(H,16,17,18)/t12-,13-/m0/s1
InChIKeyJQFUFMWNBMWKMJ-STQMWFEESA-N
MW273.38 g/mol
LogP2.92
Rot. Bonds6

About N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide

N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide (PubChem CID 137209327) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide
PubChem CID137209327
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC NameN-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide
SMILESCCC[C@H](C)n1cc(C/N=C/N=C2\NC=C[C@@H]2C)cn1
InChIInChI=1S/C15H23N5/c1-4-5-13(3)20-10-14(9-19-20)8-16-11-18-15-12(2)6-7-17-15/h6-7,9-13H,4-5,8H2,1-3H3,(H,16,17,18)/t12-,13-/m0/s1
InChIKeyJQFUFMWNBMWKMJ-STQMWFEESA-N
XLogP2.92
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide?
The IUPAC name of N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide (CID 137209327) is N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide?
The canonical SMILES for N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide is CCC[C@H](C)n1cc(C/N=C/N=C2\NC=C[C@@H]2C)cn1.
What is the InChIKey of N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide?
The InChIKey is JQFUFMWNBMWKMJ-STQMWFEESA-N. The full InChI is InChI=1S/C15H23N5/c1-4-5-13(3)20-10-14(9-19-20)8-16-11-18-15-12(2)6-7-17-15/h6-7,9-13H,4-5,8H2,1-3H3,(H,16,17,18)/t12-,13-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide?
N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide has a molecular weight of 273.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide is sourced from PubChem (CID 137209327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).