5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile

C15H20N5P — CID 144618614

IUPAC5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile
SMILESC=C/C=C(\C=C)c1nn(C2CCCN(P)C2)c(N)c1C#N
InChIInChI=1S/C15H20N5P/c1-3-6-11(4-2)14-13(9-16)15(17)20(18-14)12-7-5-8-19(21)10-12/h3-4,6,12H,1-2,5,7-8,10,17,21H2/b11-6+
InChIKeyHQFDNPONITVFNF-IZZDOVSWSA-N
MW301.33 g/mol
LogP2.52
Rot. Bonds4

About 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile

5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile (PubChem CID 144618614) has the molecular formula C15H20N5P and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile
PubChem CID144618614
Molecular FormulaC15H20N5P
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile
SMILESC=C/C=C(\C=C)c1nn(C2CCCN(P)C2)c(N)c1C#N
InChIInChI=1S/C15H20N5P/c1-3-6-11(4-2)14-13(9-16)15(17)20(18-14)12-7-5-8-19(21)10-12/h3-4,6,12H,1-2,5,7-8,10,17,21H2/b11-6+
InChIKeyHQFDNPONITVFNF-IZZDOVSWSA-N
XLogP2.52
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
CID 123777648
5-amino-4-cyano-1-piperidin-4-ylpyrazole-3-carboxylic acid
CID 82589899
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine
CID 118447347
5-amino-1-cyclohexyl-3-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrazole-4-carbonitrile
CID 102796086
5-amino-1-cyclopentyl-3-(cyclopropylmethylamino)pyrazole-4-carbonitrile
CID 102796047
5-amino-1-cyclobutyl-4-methylpyrazole-3-carboxylic acid
CID 105448864
5-amino-1-cyclohexyl-3-morpholin-4-ylpyrazole-4-carbonitrile
CID 102808763
5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile
CID 102796104
5-amino-1-cycloheptyl-3-(diethylamino)pyrazole-4-carbonitrile
CID 102796097
1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167042286
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
CID 164765583

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile (CID 144618614) is 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile is C=C/C=C(\C=C)c1nn(C2CCCN(P)C2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile?
The InChIKey is HQFDNPONITVFNF-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H20N5P/c1-3-6-11(4-2)14-13(9-16)15(17)20(18-14)12-7-5-8-19(21)10-12/h3-4,6,12H,1-2,5,7-8,10,17,21H2/b11-6+.
What are the key properties of 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile?
5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile has a molecular weight of 301.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 144618614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).