N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine

C17H21N7 — CID 166736529

IUPACN-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine
SMILESC=C(/C=N\NC)c1cn2nccc2c(-c2cnn([C@@H](C)CC)c2)n1
InChIInChI=1S/C17H21N7/c1-5-13(3)23-10-14(9-21-23)17-16-6-7-20-24(16)11-15(22-17)12(2)8-19-18-4/h6-11,13,18H,2,5H2,1,3-4H3/b19-8-/t13-/m0/s1
InChIKeyDMRIAVBDAXHTBA-YPPWBJDHSA-N
MW323.40 g/mol
LogP2.78
Rot. Bonds6

About N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine

N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine (PubChem CID 166736529) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine.

Molecular Properties

Compound NameN-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine
PubChem CID166736529
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC NameN-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine
SMILESC=C(/C=N\NC)c1cn2nccc2c(-c2cnn([C@@H](C)CC)c2)n1
InChIInChI=1S/C17H21N7/c1-5-13(3)23-10-14(9-21-23)17-16-6-7-20-24(16)11-15(22-17)12(2)8-19-18-4/h6-11,13,18H,2,5H2,1,3-4H3/b19-8-/t13-/m0/s1
InChIKeyDMRIAVBDAXHTBA-YPPWBJDHSA-N
XLogP2.78
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;2-[4-[4-[1-[(2S)-pentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol;2-[4-[4-[1-[(2R)-pentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,3-diol
CID 160870266
(2R)-3-[4-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
CID 121390906
2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-1-ol
CID 121378497
(2R,3S)-3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol
CID 121391023
4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]-6-(1-propylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
CID 166771499
(2S)-1-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propan-2-ol
CID 121390932
(2R)-3-[4-[4-[1-[(2S)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
CID 121390968
3-[4-[4-[1-[(2R)-pentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
CID 166736532
(2S)-1-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butan-2-ol
CID 121391105
(2R)-3-[4-[4-[1-[(2S)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2S)-3-[4-[4-[1-[(2R)-pentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol;(2R)-3-[4-[4-[1-[(2R)-pentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
CID 158416132
(2R)-3-[4-[4-[1-(4,4,4-trifluorobutan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propane-1,2-diol
CID 162620684
4-[1-(2,2-difluoropentan-3-yl)pyrazol-4-yl]-6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazine
CID 121378418

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine?
The IUPAC name of N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine (CID 166736529) is N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine.
What is the SMILES notation for N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine?
The canonical SMILES for N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine is C=C(/C=N\NC)c1cn2nccc2c(-c2cnn([C@@H](C)CC)c2)n1.
What is the InChIKey of N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine?
The InChIKey is DMRIAVBDAXHTBA-YPPWBJDHSA-N. The full InChI is InChI=1S/C17H21N7/c1-5-13(3)23-10-14(9-21-23)17-16-6-7-20-24(16)11-15(22-17)12(2)8-19-18-4/h6-11,13,18H,2,5H2,1,3-4H3/b19-8-/t13-/m0/s1.
What are the key properties of N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine?
N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine has a molecular weight of 323.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine is sourced from PubChem (CID 166736529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).