N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide

C16H20N6 — CID 129312822

IUPACN-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide
SMILESCCC[C@H](CC#N)n1cc(/C(N/C=N/C)=C2\C=C=NC2)cn1
InChIInChI=1S/C16H20N6/c1-3-4-15(5-7-17)22-11-14(10-21-22)16(20-12-18-2)13-6-8-19-9-13/h6,10-12,15H,3-5,9H2,1-2H3,(H,18,20)/b16-13-/t15-/m1/s1
InChIKeyNZRURYXSNZCPCO-NWCRWOLESA-N
MW296.38 g/mol
LogP2.34
Rot. Bonds7

About N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide

N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide (PubChem CID 129312822) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide
PubChem CID129312822
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC NameN-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide
SMILESCCC[C@H](CC#N)n1cc(/C(N/C=N/C)=C2\C=C=NC2)cn1
InChIInChI=1S/C16H20N6/c1-3-4-15(5-7-17)22-11-14(10-21-22)16(20-12-18-2)13-6-8-19-9-13/h6,10-12,15H,3-5,9H2,1-2H3,(H,18,20)/b16-13-/t15-/m1/s1
InChIKeyNZRURYXSNZCPCO-NWCRWOLESA-N
XLogP2.34
TPSA78.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide?
The IUPAC name of N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide (CID 129312822) is N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide is CCC[C@H](CC#N)n1cc(/C(N/C=N/C)=C2\C=C=NC2)cn1.
What is the InChIKey of N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide?
The InChIKey is NZRURYXSNZCPCO-NWCRWOLESA-N. The full InChI is InChI=1S/C16H20N6/c1-3-4-15(5-7-17)22-11-14(10-21-22)16(20-12-18-2)13-6-8-19-9-13/h6,10-12,15H,3-5,9H2,1-2H3,(H,18,20)/b16-13-/t15-/m1/s1.
What are the key properties of N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide?
N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide has a molecular weight of 296.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide is sourced from PubChem (CID 129312822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).